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

• ChemBase编号: 190136
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c12c(nc3n1cc(n3CCc1cc(c(cc1)OC)OC)c1ccccc1)n(c(=O)n(c2=O)C)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccccc1
• InChI: InChI=1S/C25H25N5O4/c1-27-22-21(23(31)28(2)25(27)32)30-15-18(17-8-6-5-7-9-17)29(24(30)26-22)13-12-16-10-11-19(33-3)20(14-16)34-4/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: GZJBLRJPUHWYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethoxyphenyl)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]-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164246046
• PubChem CID: 1504488

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6330986
• LogD (pH = 7.4): 2.6331
• Log P: 2.6331
• 摩尔折射率: 139.3849 cm^3
• 极化性: 48.92702 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 6
• 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