7-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of
7-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
7-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Compound characteristics
| Compound ID: | S039-3901 |
| Compound Name: | 7-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methylpiperazin-1-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one |
| Molecular Weight: | 433.56 |
| Molecular Formula: | C24 H31 N7 O |
| Smiles: | Cc1ccc(cc1)c1c(CN2CCC3=C(CC2)N=C(NC3=O)N2CCN(C)CC2)c[nH]n1 |
| Stereo: | ACHIRAL |
| logP: | 1.8918 |
| logD: | 0.0399 |
| logSw: | -2.4632 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 69.466 |
| InChI Key: | VDIARXGMFGGPTM-UHFFFAOYSA-N |