2-(4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

• ChemBase编号: 661043
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12c(C(c3c4n(nc3)c(cc(n4)C)C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1Nc2n(CC(=O)O)nc(c2C(C1)c1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C17H18N6O3/c1-8-4-9(2)23-16(19-8)12(6-18-23)11-5-13(24)20-17-15(11)10(3)21-22(17)7-14(25)26/h4,6,11H,5,7H2,1-3H3,(H,20,24)(H,25,26)
• InChIKey: WGZKDHYGAXEMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
• IUPAC传统名: (4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
• 别名: [4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.214295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.294306
• LogD (pH = 7.4): -3.3864985
• Log P: -0.30210462
• 摩尔折射率: 115.1191 cm^3
• 极化性: 34.371117 Å^3
• 极化表面积: 114.41 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: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.5
• 极化表面积: 114.41 Å^2
• 可自由旋转的化学键: 3