6-hydroxy-5-{2-methyl-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: 213766
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(c(c(c1)OC)OC)OC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O6/c1-28-10-9-15-14-7-5-6-8-16(14)26-20(15)21(28)19-23(30)27-25(32)29(24(19)31)13-11-17(33-2)22(35-4)18(12-13)34-3/h5-8,11-12,21,26,30H,9-10H2,1-4H3,(H,27,32)
• InChIKey: ANXMXERLDRHIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{2-methyl-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-{2-methyl-1H,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: 164269676
• PubChem CID: 4868895

理论计算性质

• Acid pKa: 5.477033
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6330701
• LogD (pH = 7.4): 1.1464875
• Log P: 1.7590162
• 摩尔折射率: 137.7267 cm^3
• 极化性: 50.191353 Å^3
• 极化表面积: 116.36 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