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

• ChemBase编号: 208618
• 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)cc(cc3)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)C
• InChI: InChI=1S/C23H22N4O4/c1-12-4-3-5-13(10-12)27-22(29)18(21(28)26-23(27)30)20-19-15(8-9-24-20)16-11-14(31-2)6-7-17(16)25-19/h3-7,10-11,20,24-25,28H,8-9H2,1-2H3,(H,26,30)
• InChIKey: WAKULIFBFQLCSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264528
• PubChem CID: 4834575

理论计算性质

• Acid pKa: 5.8099174
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.98050326
• LogD (pH = 7.4): 1.3057178
• Log P: 1.3686836
• 摩尔折射率: 124.5468 cm^3
• 极化性: 45.05842 Å^3
• 极化表面积: 106.69 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