8-(2-hydroxy-2-phenylethyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 190724
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)cc(n2CC(c1ccccc1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cn2c(n1CC(c1ccccc1)O)nc1c2c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C24H23N5O4/c1-26-21-20(22(31)27(2)24(26)32)29-13-18(15-9-11-17(33-3)12-10-15)28(23(29)25-21)14-19(30)16-7-5-4-6-8-16/h4-13,19,30H,14H2,1-3H3
• InChIKey: OHXRBZNWPNVGFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246634
• PubChem CID: 3822303

理论计算性质

• Acid pKa: 14.00723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9615986
• LogD (pH = 7.4): 1.9615998
• Log P: 1.9616
• 摩尔折射率: 134.1292 cm^3
• 极化性: 47.100708 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5
• 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