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

• ChemBase编号: 214927
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)OC)C)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)c(c(n(c1=O)C)O)C1N(CC)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4O4/c1-4-28-14-13-18-17-7-5-6-8-19(17)26-21(18)22(28)20-23(30)27(2)25(32)29(24(20)31)15-9-11-16(33-3)12-10-15/h5-12,22,26,30H,4,13-14H2,1-3H3
• InChIKey: RSSSOKHAKAUFDG-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-methoxyphenyl)-1-methyl-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-methoxyphenyl)-1-methylpyrimidine-2,4-dione

登记号

• PubChem SID: 164270837
• PubChem CID: 16405589

理论计算性质

• Acid pKa: 5.688883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3011265
• LogD (pH = 7.4): 2.1470673
• Log P: 2.5093899
• 摩尔折射率: 134.4456 cm^3
• 极化性: 48.817894 Å^3
• 极化表面积: 89.11 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