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

• ChemBase编号: 215314
• 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)c1cc(ccc1)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O3/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)15-8-6-7-14(2)13-15/h4-10,13,21,25,29H,3,11-12H2,1-2H3,(H,26,31)
• InChIKey: LXTDJZNSAGXKHD-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-(3-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-(3-methylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271224
• PubChem CID: 16405918

理论计算性质

• Acid pKa: 5.8358936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8491285
• LogD (pH = 7.4): 2.8430986
• Log P: 3.1043758
• 摩尔折射率: 128.1269 cm^3
• 极化性: 46.227077 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