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

• ChemBase编号: 210791
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O4/c1-31-14-8-6-13(7-9-14)12-27-22(29)18(21(28)26-23(27)30)20-19-16(10-11-24-20)15-4-2-3-5-17(15)25-19/h2-9,20,24-25,28H,10-12H2,1H3,(H,26,30)
• InChIKey: UDSNPDRITUGCKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266701
• PubChem CID: 4837037

理论计算性质

• Acid pKa: 6.177656
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.6244552
• LogD (pH = 7.4): 1.2196052
• Log P: 1.2615111
• 摩尔折射率: 124.3406 cm^3
• 极化性: 45.151684 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4
• 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