S637-3482 Screening compound: N-METHYL-N-{3-METHYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}PYRIMIDINE-2-CARBOXAMIDE

S637-3482 Screening compound: N-METHYL-N-{3-METHYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}PYRIMIDINE-2-CARBOXAMIDE
S637-3482 Screening compound: N-METHYL-N-{3-METHYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}PYRIMIDINE-2-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-3482
N-METHYL-N-{3-METHYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}PYRIMIDINE-2-CARBOXAMIDE

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S637-3482

Molecular Formula

C14H18N6O (C14 H18 N6 O)

Compound Name

N-METHYL-N-{3-METHYL-5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}PYRIMIDINE-2-CARBOXAMIDE

IUPAC name

N-methyl-N-{3-methyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}pyrimidine-2-carboxamide

SMILES

Cc1nnc(CC2)n1CCC2N(C)C(c1ncccn1)=O

InChI

InChI=1S/C14H18N6O/c1-10-17-18-12-5-4-11(6-9-20(10)12)19(2)14(21)13-15-7-3-8-16-13/h3,7-8,11H,4-6,9H2,1-2H3/t11-/m0/s1

InChI Key

HVTYLOIJXPQVKJ-NSHDSACASA-N

MDL Number (MFCD)

MFCD31962577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-1.143

Distribution Coefficient, logD

-1.145

Water Solubility, LogSw

-0.46

Polar Surface Area

60.757

Acid Dissociation Constant (pKa)

19.98

Base Dissociation Constant (pKb)

7.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S637-3482 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S637-3482 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-3482?
Check Price and Availability of S637-3482, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S637-3482 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-3482
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-3482
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S637-3482 available by request