N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 762032
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)C)c1cnccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H23N7O/c1-14-10-19(25-20(23-14)15-4-2-7-22-12-15)27-8-3-9-28-17(13-27)11-18(26-28)21(29)24-16-5-6-16/h2,4,7,10-12,16H,3,5-6,8-9,13H2,1H3,(H,24,29)
• InChIKey: JHWAPQLJXNUOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4401302
• LogD (pH = 7.4): 1.8643615
• Log P: 1.8736839
• 摩尔折射率: 132.4143 cm^3
• 极化性: 41.419716 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.35
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4