1,7-dimethyl-8-(3,3,5-trimethylcyclohexyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 225348
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12nc3c(n1cc(n2C1CC(CC(C1)C)(C)C)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: CC1CC(CC(C1)(C)C)n1c(C)cn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C18H25N5O2/c1-10-6-12(8-18(3,4)7-10)23-11(2)9-22-13-14(19-16(22)23)21(5)17(25)20-15(13)24/h9-10,12H,6-8H2,1-5H3,(H,20,24,25)
• InChIKey: WGVMZFGKCUTONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-8-(3,3,5-trimethylcyclohexyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-8-(3,3,5-trimethylcyclohexyl)-3H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164281258
• PubChem CID: 3163037

理论计算性质

• Acid pKa: 9.109632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1087914
• LogD (pH = 7.4): 2.1005673
• Log P: 2.1089
• 摩尔折射率: 106.9167 cm^3
• 极化性: 35.554554 Å^3
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 1
• 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