N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 608107
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(c(C(=O)NCc3c(n4cncc4)nccc3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2cccnc2n2cncc2)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C20H21N7O/c1-13(2)27-19-17(11-24-27)16(9-14(3)25-19)20(28)23-10-15-5-4-6-22-18(15)26-8-7-21-12-26/h4-9,11-13H,10H2,1-3H3,(H,23,28)
• InChIKey: OBALITVKAOMDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.574446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9622349
• LogD (pH = 7.4): 1.3893951
• Log P: 1.4132656
• 摩尔折射率: 127.5364 cm^3
• 极化性: 40.08478 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5