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

• ChemBase编号: 209129
• 分子式: C28H24N4O4
• 平均质量: 480.51456
• 单一同位素质量: 480.17975527
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccccc1)c1ccccc1)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(c2ccccc2)c(=O)n(c1=O)c1ccccc1
• InChI: InChI=1S/C28H24N4O4/c1-36-19-12-13-22-21(16-19)20-14-15-29-25(24(20)30-22)23-26(33)31(17-8-4-2-5-9-17)28(35)32(27(23)34)18-10-6-3-7-11-18/h2-13,16,25,29-30,33H,14-15H2,1H3
• InChIKey: YIZZGAVBEUIUKR-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-diphenyl-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-diphenylpyrimidine-2,4-dione

登记号

• PubChem SID: 164265039
• PubChem CID: 4835178

理论计算性质

• Acid pKa: 6.754483
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4705129
• LogD (pH = 7.4): 3.4953234
• Log P: 3.4880722
• 摩尔折射率: 144.1799 cm^3
• 极化性: 52.873383 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds