ethyl 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: 210032
• 分子式: C20H21N5O5
• 平均质量: 411.41124
• 单一同位素质量: 411.1542688
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)cc(n2CC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)Cn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H21N5O5/c1-5-30-15(26)11-24-14(12-6-8-13(29-4)9-7-12)10-25-16-17(21-19(24)25)22(2)20(28)23(3)18(16)27/h6-10H,5,11H2,1-4H3
• InChIKey: LCLICTRQKUUIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 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: ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxoimidazo[1,2-g]purin-8-yl]acetate

登记号

• PubChem SID: 164265942
• PubChem CID: 4836172

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7734988
• LogD (pH = 7.4): 0.77349997
• Log P: 0.7735
• 摩尔折射率: 119.1564 cm^3
• 极化性: 41.4695 Å^3
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6
• 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