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

• ChemBase编号: 611447
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(C(c3c4n(nc3)cccn4)CC(=O)N2)c(nn1CC(C)C)C
• Canonical SMILES: CC(Cn1nc(c2c1NC(=O)CC2c1cnn2c1nccc2)C)C
• InChI: InChI=1S/C17H20N6O/c1-10(2)9-23-17-15(11(3)21-23)12(7-14(24)20-17)13-8-19-22-6-4-5-18-16(13)22/h4-6,8,10,12H,7,9H2,1-3H3,(H,20,24)
• InChIKey: HRJMNFBHJBZUTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5095251
• LogD (pH = 7.4): 1.5099866
• Log P: 1.5099932
• 摩尔折射率: 113.0375 cm^3
• 极化性: 33.84433 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: 1.7
• LOG S: -3.02
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3