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

• ChemBase编号: 210841
• 分子式: C19H19N5O5
• 平均质量: 397.38466
• 单一同位素质量: 397.13861873
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)cc(n2CC(=O)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cn2c(n1CC(=O)OC)nc1c2c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C19H19N5O5/c1-21-16-15(17(26)22(2)19(21)27)24-9-13(11-5-7-12(28-3)8-6-11)23(18(24)20-16)10-14(25)29-4/h5-9H,10H2,1-4H3
• InChIKey: ZMECEBCPPJPYCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266751
• PubChem CID: 4837097

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43099874
• LogD (pH = 7.4): 0.431
• Log P: 0.431
• 摩尔折射率: 114.4078 cm^3
• 极化性: 39.63735 Å^3
• 极化表面积: 98.38 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: Rare Derivatives of Natural Compounds