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

• ChemBase编号: 192147
• 分子式: C29H33N5O4
• 平均质量: 515.60342
• 单一同位素质量: 515.25325456
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)c(c(n2CCc1cc(c(cc1)OCC)OCC)c1ccccc1)CC
• Canonical SMILES: CCOc1cc(ccc1OCC)CCn1c2nc3c(n2c(c1c1ccccc1)CC)c(=O)n(c(=O)n3C)C
• InChI: InChI=1S/C29H33N5O4/c1-6-21-24(20-12-10-9-11-13-20)33(17-16-19-14-15-22(37-7-2)23(18-19)38-8-3)28-30-26-25(34(21)28)27(35)32(5)29(36)31(26)4/h9-15,18H,6-8,16-17H2,1-5H3
• InChIKey: RWAOBSFBLQVFKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248057
• PubChem CID: 1045553

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8011973
• LogD (pH = 7.4): 3.8012
• Log P: 3.8012
• 摩尔折射率: 158.5558 cm^3
• 极化性: 56.207928 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds