6-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 392211
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1)C
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H20N6O3/c1-10-7-15-18-13(8-11(2)23(15)19-10)17(26)21-4-3-12-14(9-21)20-22(5-6-24)16(12)25/h7-8,20,24H,3-6,9H2,1-2H3
• InChIKey: AKPRDMZBKQHMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0099397
• LogD (pH = 7.4): -1.0097535
• Log P: -1.0097511
• 摩尔折射率: 116.5722 cm^3
• 极化性: 34.857346 Å^3
• 极化表面积: 103.07 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: 2
• Log P: -0.82
• LOG S: -2.41
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 3