8-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethyl-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 191892
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)c(c(n2CCc1cc(c(cc1)OC)OC)c1ccccc1)CC
• Canonical SMILES: CCc1c(c2ccccc2)n(c2n1c1c(n2)n(C)c(=O)n(c1=O)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H29N5O4/c1-6-19-22(18-10-8-7-9-11-18)31(15-14-17-12-13-20(35-4)21(16-17)36-5)26-28-24-23(32(19)26)25(33)30(3)27(34)29(24)2/h7-13,16H,6,14-15H2,1-5H3
• InChIKey: GVRZPFQSBMAIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethyl-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 8-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethyl-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164247802
• PubChem CID: 1045552

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1161973
• LogD (pH = 7.4): 3.1162
• Log P: 3.1162
• 摩尔折射率: 149.0586 cm^3
• 极化性: 52.527073 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 7
• 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