3-(2,5-dimethoxyphenyl)-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: 215505
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1CC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O)OC
• InChI: InChI=1S/C25H26N4O5/c1-4-28-12-11-16-15-7-5-6-8-17(15)26-21(16)22(28)20-23(30)27-25(32)29(24(20)31)18-13-14(33-2)9-10-19(18)34-3/h5-10,13,22,26,30H,4,11-12H2,1-3H3,(H,27,32)
• InChIKey: CGVHUDHOFJWBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164271415
• PubChem CID: 16406085

理论计算性质

• Acid pKa: 5.6443977
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.079674
• LogD (pH = 7.4): 1.8124121
• Log P: 2.267763
• 摩尔折射率: 136.0121 cm^3
• 极化性: 49.500023 Å^3
• 极化表面积: 107.13 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