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

• ChemBase编号: 215441
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccccc1)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O3/c1-2-26-13-12-16-15-10-6-7-11-17(15)24-19(16)20(26)18-21(28)25-23(30)27(22(18)29)14-8-4-3-5-9-14/h3-11,20,24,28H,2,12-13H2,1H3,(H,25,30)
• InChIKey: GIUBVIVPTHIAFT-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-phenyl-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-phenyl-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271351
• PubChem CID: 16406028

理论计算性质

• Acid pKa: 5.8013554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3395588
• LogD (pH = 7.4): 2.2939305
• Log P: 2.5836554
• 摩尔折射率: 123.0857 cm^3
• 极化性: 44.461884 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

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds