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

• ChemBase编号: 189927
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c12c(nc3n1cc(n3CCCOC)c1ccc(cc1)OC)n(c(=O)n(c2=O)C)C
• Canonical SMILES: COCCCn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N5O4/c1-22-17-16(18(26)23(2)20(22)27)25-12-15(13-6-8-14(29-4)9-7-13)24(19(25)21-17)10-5-11-28-3/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: ODECITGYUPPSMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245837
• PubChem CID: 3809115

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7447986
• LogD (pH = 7.4): 0.7448
• Log P: 0.7448
• 摩尔折射率: 119.463 cm^3
• 极化性: 41.284782 Å^3
• 极化表面积: 81.31 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: Derivatives & analogs of Natural Compounds