1,6,7-trimethyl-8-(2-methylpropyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 218664
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12n(c3c(n1)n(c(=O)[nH]c3=O)C)c(c(n2CC(C)C)C)C
• Canonical SMILES: CC(Cn1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C)C
• InChI: InChI=1S/C14H19N5O2/c1-7(2)6-18-8(3)9(4)19-10-11(15-13(18)19)17(5)14(21)16-12(10)20/h7H,6H2,1-5H3,(H,16,20,21)
• InChIKey: LYXVEPYLFBJSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6,7-trimethyl-8-(2-methylpropyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1,6,7-trimethyl-8-(2-methylpropyl)-3H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164274574
• PubChem CID: 16408617

理论计算性质

• Acid pKa: 9.1092615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6578883
• LogD (pH = 7.4): 0.64966035
• Log P: 0.658
• 摩尔折射率: 91.2241 cm^3
• 极化性: 28.867874 Å^3
• 极化表面积: 71.64 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