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

• ChemBase编号: 198635
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H20N4O3/c1-12-6-8-13(9-7-12)26-21(28)17(20(27)25-22(26)29)19-18-15(10-11-23-19)14-4-2-3-5-16(14)24-18/h2-9,19,23-24,28H,10-11H2,1H3,(H,25,27,29)
• InChIKey: ACBZHHBZYQWZKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254545
• PubChem CID: 3699608

理论计算性质

• Acid pKa: 7.984567
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2878407
• LogD (pH = 7.4): 2.5831265
• Log P: 2.4762173
• 摩尔折射率: 118.0836 cm^3
• 极化性: 42.54265 Å^3
• 极化表面积: 97.46 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