1-(butan-2-yl)-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: 216268
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(n(c(=O)[nH]c1=O)C(CC)C)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCC(n1c(=O)[nH]c(=O)c(c1O)C1N(C)CCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C20H24N4O3/c1-4-11(2)24-19(26)15(18(25)22-20(24)27)17-16-13(9-10-23(17)3)12-7-5-6-8-14(12)21-16/h5-8,11,17,21,26H,4,9-10H2,1-3H3,(H,22,25,27)
• InChIKey: XWJGEPHQRHMSAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272178
• PubChem CID: 4838419

理论计算性质

• Acid pKa: 7.2174025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8089607
• LogD (pH = 7.4): 1.9262568
• Log P: 2.1079946
• 摩尔折射率: 112.2509 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: Rare Derivatives of Natural Compounds