3-methyl-4-(propan-2-yl)-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 226119
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1(c2c(c(n1)C)C(CC(=O)N2)C(C)C)c1c2c([nH]cn2)ncn1
• Canonical SMILES: O=C1CC(C(C)C)c2c(N1)n(nc2C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H17N7O/c1-7(2)9-4-10(23)20-14-11(9)8(3)21-22(14)15-12-13(17-5-16-12)18-6-19-15/h5-7,9H,4H2,1-3H3,(H,20,23)(H,16,17,18,19)
• InChIKey: TVKKCDVZLZYPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(propan-2-yl)-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-isopropyl-3-methyl-1-(9H-purin-6-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one

登记号

• PubChem SID: 164282029
• PubChem CID: 71296669

理论计算性质

• Acid pKa: 9.410031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.166181
• LogD (pH = 7.4): 1.1625744
• Log P: 1.1663728
• 摩尔折射率: 85.9315 cm^3
• 极化性: 31.925062 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds