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

• ChemBase编号: 212153
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(OC)ccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O4/c1-26-11-10-16-15-8-3-4-9-17(15)24-19(16)20(26)18-21(28)25-23(30)27(22(18)29)13-6-5-7-14(12-13)31-2/h3-9,12,20,24,28H,10-11H2,1-2H3,(H,25,30)
• InChIKey: NCDUTPBHGOQXTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268063
• PubChem CID: 4964281

理论计算性质

• Acid pKa: 5.613738
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.993213
• LogD (pH = 7.4): 1.6844614
• Log P: 2.170111
• 摩尔折射率: 124.8003 cm^3
• 极化性: 45.135963 Å^3
• 极化表面积: 97.9 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