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

• ChemBase编号: 214773
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O3/c1-3-27-13-12-17-16-6-4-5-7-18(16)25-20(17)21(27)19-22(29)26-24(31)28(23(19)30)15-10-8-14(2)9-11-15/h4-11,21,25,29H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: XTNKPXKLLCKKQG-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-3-(4-methylphenyl)-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-3-(4-methylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270683
• PubChem CID: 16405451

理论计算性质

• Acid pKa: 5.834268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8502865
• LogD (pH = 7.4): 2.8420362
• Log P: 3.1049922
• 摩尔折射率: 128.1269 cm^3
• 极化性: 46.226734 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 3
• 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