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

• ChemBase编号: 215047
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C20H24N4O3/c1-3-10-24-19(26)15(18(25)22-20(24)27)17-16-13(9-11-23(17)4-2)12-7-5-6-8-14(12)21-16/h5-8,17,21,25H,3-4,9-11H2,1-2H3,(H,22,27)
• InChIKey: LASZFLTWLZDASN-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-propyl-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-propyl-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270957
• PubChem CID: 16405694

理论计算性质

• Acid pKa: 7.3407354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5329522
• LogD (pH = 7.4): 1.8651315
• Log P: 2.0091758
• 摩尔折射率: 112.5807 cm^3
• 极化性: 40.408348 Å^3
• 极化表面积: 88.67 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