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

• ChemBase编号: 707068
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c12c(C(c3c4n(nc3)c(cc(n4)C)C)CC(=O)N2)c(nn1c1ncccc1)C
• Canonical SMILES: O=C1Nc2n(nc(c2C(C1)c1cnn2c1nc(C)cc2C)C)c1ccccn1
• InChI: InChI=1S/C20H19N7O/c1-11-8-12(2)26-19(23-11)15(10-22-26)14-9-17(28)24-20-18(14)13(3)25-27(20)16-6-4-5-7-21-16/h4-8,10,14H,9H2,1-3H3,(H,24,28)
• InChIKey: OUCUTMXLDDJACO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.842265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6311733
• LogD (pH = 7.4): 1.6313611
• Log P: 1.6313651
• 摩尔折射率: 116.6494 cm^3
• 极化性: 38.78567 Å^3
• 极化表面积: 90.0 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: 1
• Log P: 2.4
• LOG S: -3.97
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 2