2-{8-[(4-methoxyphenyl)methyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid

• ChemBase编号: 222768
• 分子式: C19H19N5O5
• 平均质量: 397.38466
• 单一同位素质量: 397.13861873
• SMILES: c12c(nc3n1cc(n3Cc1ccc(cc1)OC)C)n(c(=O)n(c2=O)CC(=O)O)C
• Canonical SMILES: COc1ccc(cc1)Cn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)CC(=O)O
• InChI: InChI=1S/C19H19N5O5/c1-11-8-23-15-16(21(2)19(28)24(17(15)27)10-14(25)26)20-18(23)22(11)9-12-4-6-13(29-3)7-5-12/h4-8H,9-10H2,1-3H3,(H,25,26)
• InChIKey: YBYTVMQBKAAZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(4-methoxyphenyl)methyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetic acid
• IUPAC传统名: {8-[(4-methoxyphenyl)methyl]-1,7-dimethyl-2,4-dioxoimidazo[1,2-g]purin-3-yl}acetic acid

登记号

• PubChem SID: 164278678
• PubChem CID: 45490459

理论计算性质

• Acid pKa: 3.3230848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4251598
• LogD (pH = 7.4): -2.792696
• Log P: 0.7418
• 摩尔折射率: 114.3873 cm^3
• 极化性: 37.969532 Å^3
• 极化表面积: 109.38 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