5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 351091
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: c1(nn2c(c1)CN(c1nc(nc3c1cn[nH]3)N)CCC2)C(=O)NC1CC1
• Canonical SMILES: Nc1nc(N2CCCn3c(C2)cc(n3)C(=O)NC2CC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C16H19N9O/c17-16-20-13-11(7-18-22-13)14(21-16)24-4-1-5-25-10(8-24)6-12(23-25)15(26)19-9-2-3-9/h6-7,9H,1-5,8H2,(H,19,26)(H3,17,18,20,21,22)
• InChIKey: SJTQZCIKOUVIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.580556
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6922845
• LogD (pH = 7.4): -0.37760043
• Log P: 0.17912115
• 摩尔折射率: 109.1827 cm^3
• 极化性: 35.131763 Å^3
• 极化表面积: 130.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.3
• 极化表面积: 130.64 Å^2
• 可自由旋转的化学键: 3