7-(2-methylbenzene-1-sulfonyl)-2-{methyl[(pyridin-3-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of
7-(2-methylbenzene-1-sulfonyl)-2-{methyl[(pyridin-3-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
7-(2-methylbenzene-1-sulfonyl)-2-{methyl[(pyridin-3-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Compound characteristics
| Compound ID: | S039-4197 |
| Compound Name: | 7-(2-methylbenzene-1-sulfonyl)-2-{methyl[(pyridin-3-yl)methyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one |
| Molecular Weight: | 439.54 |
| Molecular Formula: | C22 H25 N5 O3 S |
| Smiles: | Cc1ccccc1S(N1CCC2=C(CC1)N=C(NC2=O)N(C)Cc1cccnc1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.7535 |
| logD: | 1.7501 |
| logSw: | -2.0603 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 78.798 |
| InChI Key: | AXKGMCLZIRLWME-UHFFFAOYSA-N |