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

• ChemBase编号: 214483
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1c(OCC)cccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O4/c1-3-32-18-11-7-6-10-17(18)28-23(30)19(22(29)26-24(28)31)21-20-15(12-13-27(21)2)14-8-4-5-9-16(14)25-20/h4-11,21,25,29H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: PVGVNPZGUPVJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270393
• PubChem CID: 4967672

理论计算性质

• Acid pKa: 6.8114843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4055007
• LogD (pH = 7.4): 2.0805726
• Log P: 2.5780358
• 摩尔折射率: 129.5489 cm^3
• 极化性: 46.978638 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds