4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 480400
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12c(C3c4c(NC(=O)C3)[nH]nc4C(=O)NC)cnn1c(cc(n2)C)C
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C16H17N7O2/c1-7-4-8(2)23-15(19-7)10(6-18-23)9-5-11(24)20-14-12(9)13(21-22-14)16(25)17-3/h4,6,9H,5H2,1-3H3,(H,17,25)(H2,20,21,22,24)
• InChIKey: BFOXLIODAMZRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.749405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20066576
• LogD (pH = 7.4): -0.35409218
• Log P: -0.1982581
• 摩尔折射率: 102.8301 cm^3
• 极化性: 33.085865 Å^3
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 2