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

• ChemBase编号: 561558
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(nn2c(c1)CN(c1nc(nc(c1)CC)N1CCCC1)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N7O/c1-2-15-12-19(24-21(23-15)26-8-3-4-9-26)27-10-5-11-28-17(14-27)13-18(25-28)20(29)22-16-6-7-16/h12-13,16H,2-11,14H2,1H3,(H,22,29)
• InChIKey: PTXWWYCYKBOHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[6-ethyl-2-(pyrrolidin-1-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-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(6-ethyl-2-pyrrolidin-1-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): 1.0252824
• LogD (pH = 7.4): 2.3525949
• Log P: 2.6632705
• 摩尔折射率: 125.7026 cm^3
• 极化性: 41.675667 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.54
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5