5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 215238
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1cc(OC)ccc1)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]c(=O)c(c1O)C1N(CC)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O4/c1-3-27-12-11-17-16-9-4-5-10-18(16)25-20(17)21(27)19-22(29)26-24(31)28(23(19)30)14-7-6-8-15(13-14)32-2/h4-10,13,21,25,30H,3,11-12H2,1-2H3,(H,26,29,31)
• InChIKey: RTMOVKJWIXZJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-ethyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-1-(3-methoxyphenyl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271148
• PubChem CID: 16405658

理论计算性质

• Acid pKa: 7.7736297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.284575
• LogD (pH = 7.4): 2.8175495
• Log P: 2.8742168
• 摩尔折射率: 129.5489 cm^3
• 极化性: 46.9787 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 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