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

• ChemBase编号: 192603
• 分子式: C25H24BrN5O4
• 平均质量: 538.39316
• 单一同位素质量: 537.10116627
• SMILES: c12c(nc3n1cc(n3CCc1cc(c(cc1)OC)OC)c1ccc(cc1)Br)n(c(=O)n(c2=O)C)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)Br
• InChI: InChI=1S/C25H24BrN5O4/c1-28-22-21(23(32)29(2)25(28)33)31-14-18(16-6-8-17(26)9-7-16)30(24(31)27-22)12-11-15-5-10-19(34-3)20(13-15)35-4/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: PWBSITIIMHJHHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248513
• PubChem CID: 1044495

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4248986
• LogD (pH = 7.4): 3.4249
• Log P: 3.4249
• 摩尔折射率: 147.0077 cm^3
• 极化性: 51.69778 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds