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

• ChemBase编号: 503294
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(C3c4c(nn(c4)Cc4ccccc4)NC(=O)C3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2nn(cc2C(C1)c1cnn2c1nc(C)cc2C)Cc1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-13-8-14(2)27-21(23-13)17(10-22-27)16-9-19(28)24-20-18(16)12-26(25-20)11-15-6-4-3-5-7-15/h3-8,10,12,16H,9,11H2,1-2H3,(H,24,25,28)
• InChIKey: MQKXLDBOOSYFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.496501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6948545
• LogD (pH = 7.4): 2.6948574
• Log P: 2.694891
• 摩尔折射率: 130.1158 cm^3
• 极化性: 39.661808 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3