1,7-dimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 219036
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12c(nc3n1cc([nH]3)C)n(c(=O)n(c2=O)CC(C)C)C
• Canonical SMILES: CC(Cn1c(=O)n(C)c2c(c1=O)n1cc([nH]c1n2)C)C
• InChI: InChI=1S/C13H17N5O2/c1-7(2)5-18-11(19)9-10(16(4)13(18)20)15-12-14-8(3)6-17(9)12/h6-7H,5H2,1-4H3,(H,14,15)
• InChIKey: ASSKNELNXIMTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-3-(2-methylpropyl)-8H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164274946
• PubChem CID: 16408963

理论计算性质

• Acid pKa: 15.731251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6434965
• LogD (pH = 7.4): 0.6435
• Log P: 0.6435
• 摩尔折射率: 86.0744 cm^3
• 极化性: 27.191675 Å^3
• 极化表面积: 73.71 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