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

• ChemBase编号: 213635
• 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)cccc3)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O6/c1-32-16-10-12(11-17(33-2)21(16)34-3)28-23(30)18(22(29)27-24(28)31)20-19-14(8-9-25-20)13-6-4-5-7-15(13)26-19/h4-7,10-11,20,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: HBLVQWDMEANEJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269545
• PubChem CID: 4868667

理论计算性质

• Acid pKa: 5.629935
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.11757597
• LogD (pH = 7.4): 0.32113352
• Log P: 0.39626044
• 摩尔折射率: 132.432 cm^3
• 极化性: 48.354008 Å^3
• 极化表面积: 125.15 Å^2
• 可自由旋转的化学键: 5
• 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