N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 583580
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19N7O/c26-18(14-9-21-17(22-10-14)13-2-5-19-6-3-13)23-11-15-8-16-12-20-4-1-7-25(16)24-15/h2-3,5-6,8-10,20H,1,4,7,11-12H2,(H,23,26)
• InChIKey: YYHBPDPWGBLLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.945795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.23447
• LogD (pH = 7.4): -1.5537505
• Log P: -0.29558462
• 摩尔折射率: 118.9673 cm^3
• 极化性: 37.0828 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.43
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4