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

• ChemBase编号: 209789
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)C)c1ccc(cc1)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(c2ccc(cc2)C)c(=O)n(c1=O)c1ccc(cc1)C
• InChI: InChI=1S/C30H28N4O4/c1-17-4-8-19(9-5-17)33-28(35)25(29(36)34(30(33)37)20-10-6-18(2)7-11-20)27-26-22(14-15-31-27)23-16-21(38-3)12-13-24(23)32-26/h4-13,16,27,31-32,35H,14-15H2,1-3H3
• InChIKey: QPYJMKRUSAYLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-bis(4-methylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-bis(4-methylphenyl)pyrimidine-2,4-dione

登记号

• PubChem SID: 164265699
• PubChem CID: 4835873

理论计算性质

• Acid pKa: 6.806571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4995399
• LogD (pH = 7.4): 4.576136
• Log P: 4.552774
• 摩尔折射率: 154.2623 cm^3
• 极化性: 56.403145 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds