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

• ChemBase编号: 215141
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(c1ccccc1)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(c1ccccc1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N4O3/c1-3-28-14-13-18-17-11-7-8-12-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15(2)16-9-5-4-6-10-16/h4-12,15,22,26,30H,3,13-14H2,1-2H3,(H,27,32)
• InChIKey: OAWQTLWJWDGFMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271051
• PubChem CID: 16405774

理论计算性质

• Acid pKa: 7.2936516
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8255062
• LogD (pH = 7.4): 3.114697
• Log P: 3.2709866
• 摩尔折射率: 132.3395 cm^3
• 极化性: 48.164356 Å^3
• 极化表面积: 88.67 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