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

• ChemBase编号: 211479
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O3/c1-13-7-9-14(10-8-13)27-22(29)18(21(28)25-23(27)30)20-19-16(11-12-26(20)2)15-5-3-4-6-17(15)24-19/h3-10,20,24,28H,11-12H2,1-2H3,(H,25,30)
• InChIKey: QIMRYSYVBQAQQB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267389
• PubChem CID: 4838414

理论计算性质

• Acid pKa: 6.9330745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6648552
• LogD (pH = 7.4): 2.49095
• Log P: 2.876226
• 摩尔折射率: 123.3783 cm^3
• 极化性: 44.38375 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 2
• 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