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

• ChemBase编号: 208271
• 分子式: C24H24N4O6
• 平均质量: 464.47056
• 单一同位素质量: 464.16958451
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O)OC
• InChI: InChI=1S/C24H24N4O6/c1-32-12-4-6-16-15(10-12)14-8-9-25-21(20(14)26-16)19-22(29)27-24(31)28(23(19)30)17-11-13(33-2)5-7-18(17)34-3/h4-7,10-11,21,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: HOEPXKXFPLXXRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264181
• PubChem CID: 4834190

理论计算性质

• Acid pKa: 5.614544
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.09482678
• LogD (pH = 7.4): 0.29499424
• Log P: 0.36751774
• 摩尔折射率: 132.432 cm^3
• 极化性: 48.35111 Å^3
• 极化表面积: 125.15 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