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

• ChemBase编号: 214485
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)F)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN4O3/c1-2-27-12-11-16-15-5-3-4-6-17(15)25-19(16)20(27)18-21(29)26-23(31)28(22(18)30)14-9-7-13(24)8-10-14/h3-10,20,25,29H,2,11-12H2,1H3,(H,26,31)
• InChIKey: RBUQPRQQJVEJKH-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}-3-(4-fluorophenyl)-6-hydroxy-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}-3-(4-fluorophenyl)-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270395
• PubChem CID: 4967674

理论计算性质

• Acid pKa: 5.586113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4228268
• LogD (pH = 7.4): 2.145707
• Log P: 2.5960257
• 摩尔折射率: 123.3021 cm^3
• 极化性: 44.118404 Å^3
• 极化表面积: 88.67 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