6-ethyl-8-(3-hydroxypropyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 192262
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)c(c(n2CCCO)c1ccccc1)CC
• Canonical SMILES: OCCCn1c2nc3c(n2c(c1c1ccccc1)CC)c(=O)n(c(=O)n3C)C
• InChI: InChI=1S/C20H23N5O3/c1-4-14-15(13-9-6-5-7-10-13)24(11-8-12-26)19-21-17-16(25(14)19)18(27)23(3)20(28)22(17)2/h5-7,9-10,26H,4,8,11-12H2,1-3H3
• InChIKey: MGUJBNOCMOMULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-8-(3-hydroxypropyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 6-ethyl-8-(3-hydroxypropyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164248172
• PubChem CID: 3606249

理论计算性质

• Acid pKa: 15.922985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90229726
• LogD (pH = 7.4): 0.90229994
• Log P: 0.9023
• 摩尔折射率: 117.9223 cm^3
• 极化性: 40.441998 Å^3
• 极化表面积: 83.08 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