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

• ChemBase编号: 191079
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c12c(nc3n1cc([nH]3)c1ccc(cc1)OC)n(c(=O)n(c2=O)C)C
• Canonical SMILES: COc1ccc(cc1)c1cn2c([nH]1)nc1c2c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C16H15N5O3/c1-19-13-12(14(22)20(2)16(19)23)21-8-11(17-15(21)18-13)9-4-6-10(24-3)7-5-9/h4-8H,1-3H3,(H,17,18)
• InChIKey: NXCPXCCDTRDNHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246989
• PubChem CID: 3706046

理论计算性质

• Acid pKa: 14.372166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61099815
• LogD (pH = 7.4): 0.61099994
• Log P: 0.611
• 摩尔折射率: 98.6574 cm^3
• 极化性: 33.304104 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 2
• 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