1,6,7-trimethyl-8-(3,3,5-trimethylcyclohexyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 225403
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(c3c(n1)n(c(=O)[nH]c3=O)C)c(c(n2C1CC(CC(C1)C)(C)C)C)C
• Canonical SMILES: CC1CC(CC(C1)(C)C)n1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C
• InChI: InChI=1S/C19H27N5O2/c1-10-7-13(9-19(4,5)8-10)23-11(2)12(3)24-14-15(20-17(23)24)22(6)18(26)21-16(14)25/h10,13H,7-9H2,1-6H3,(H,21,25,26)
• InChIKey: ZMXTWPKUTMHSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6,7-trimethyl-8-(3,3,5-trimethylcyclohexyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1,6,7-trimethyl-8-(3,3,5-trimethylcyclohexyl)-3H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164281313
• PubChem CID: 3163038

理论计算性质

• Acid pKa: 9.109125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1232884
• LogD (pH = 7.4): 2.1150577
• Log P: 2.1234
• 摩尔折射率: 112.0664 cm^3
• 极化性: 37.311764 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