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

• ChemBase编号: 226312
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(c2c(c(n1)C)C(CC(=O)N2)CC(C)C)c1c2c([nH]cn2)ncn1
• Canonical SMILES: CC(CC1CC(=O)Nc2c1c(C)nn2c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H19N7O/c1-8(2)4-10-5-11(24)21-15-12(10)9(3)22-23(15)16-13-14(18-6-17-13)19-7-20-16/h6-8,10H,4-5H2,1-3H3,(H,21,24)(H,17,18,19,20)
• InChIKey: MWTLAIMVVDBFCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282222
• PubChem CID: 71296670

理论计算性质

• Acid pKa: 9.410032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6107492
• LogD (pH = 7.4): 1.6071432
• Log P: 1.6109414
• 摩尔折射率: 90.5325 cm^3
• 极化性: 33.760357 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3
• 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