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

• ChemBase编号: 208027
• 分子式: C23H22N4O5
• 平均质量: 434.44458
• 单一同位素质量: 434.15901982
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C23H22N4O5/c1-31-13-5-3-12(4-6-13)27-22(29)18(21(28)26-23(27)30)20-19-15(9-10-24-20)16-11-14(32-2)7-8-17(16)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)
• InChIKey: VRXZSLIWMTWQDR-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164263937
• PubChem CID: 4833909

理论计算性质

• Acid pKa: 5.592727
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.24532574
• LogD (pH = 7.4): 0.43677422
• Log P: 0.5080959
• 摩尔折射率: 125.9688 cm^3
• 极化性: 45.818924 Å^3
• 极化表面积: 115.92 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

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds