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

• ChemBase编号: 215349
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O4/c1-3-28-14-13-18-17-7-5-6-8-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15-9-11-16(12-10-15)33-4-2/h5-12,22,26,30H,3-4,13-14H2,1-2H3,(H,27,32)
• InChIKey: AIDYDITUGAPXQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271259
• PubChem CID: 16405951

理论计算性质

• Acid pKa: 5.6810956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.498678
• LogD (pH = 7.4): 2.3133001
• Log P: 2.7026665
• 摩尔折射率: 134.2975 cm^3
• 极化性: 48.817772 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5
• 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