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

• ChemBase编号: 215502
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)CC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O3/c1-3-15-9-11-16(12-10-15)29-24(31)20(23(30)27-25(29)32)22-21-18(13-14-28(22)4-2)17-7-5-6-8-19(17)26-21/h5-12,22,26,30H,3-4,13-14H2,1-2H3,(H,27,32)
• InChIKey: VQWVUICNUKADSJ-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}-3-(4-ethylphenyl)-6-hydroxy-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}-3-(4-ethylphenyl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271412
• PubChem CID: 16406082

理论计算性质

• Acid pKa: 5.800391
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2852988
• LogD (pH = 7.4): 3.2322438
• Log P: 3.5286577
• 摩尔折射率: 132.7279 cm^3
• 极化性: 48.069176 Å^3
• 极化表面积: 88.67 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