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

• ChemBase编号: 214767
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4O3/c1-4-23-10-9-13-12-7-5-6-8-14(12)21-16(13)17(23)15-18(25)22-20(27)24(11(2)3)19(15)26/h5-8,11,17,21,25H,4,9-10H2,1-3H3,(H,22,27)
• InChIKey: GNLQNDLTPGVJGS-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}-6-hydroxy-3-(propan-2-yl)-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}-6-hydroxy-3-isopropyl-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270677
• PubChem CID: 16405445

理论计算性质

• Acid pKa: 7.320147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4700198
• LogD (pH = 7.4): 1.7657834
• Log P: 1.9163591
• 摩尔折射率: 112.4755 cm^3
• 极化性: 40.408348 Å^3
• 极化表面积: 88.67 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: Derivatives & analogs of Natural Compounds