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

• ChemBase编号: 215137
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCc1ccc(cc1)OC)O)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]c(=O)c(c1O)C1N(CC)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C26H28N4O4/c1-3-29-14-13-19-18-6-4-5-7-20(18)27-22(19)23(29)21-24(31)28-26(33)30(25(21)32)15-12-16-8-10-17(34-2)11-9-16/h4-11,23,27,32H,3,12-15H2,1-2H3,(H,28,31,33)
• InChIKey: NHKUUUPKOPBIJD-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-1-[2-(4-methoxyphenyl)ethyl]-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-1-[2-(4-methoxyphenyl)ethyl]-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271047
• PubChem CID: 16405771

理论计算性质

• Acid pKa: 7.17047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4872434
• LogD (pH = 7.4): 2.653621
• Log P: 2.8427396
• 摩尔折射率: 139.1389 cm^3
• 极化性: 50.678596 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6
• 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