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

• ChemBase编号: 215460
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccc(F)cc1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O4/c1-33-15-6-7-18-17(12-15)16-8-10-26-21(20(16)27-18)19-22(30)28-24(32)29(23(19)31)11-9-13-2-4-14(25)5-3-13/h2-7,12,21,26-27,30H,8-11H2,1H3,(H,28,32)
• InChIKey: UDZNVZBWGOCOKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271370
• PubChem CID: 16406044

理论计算性质

• Acid pKa: 6.0618095
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0183241
• LogD (pH = 7.4): 1.5219868
• Log P: 1.5727221
• 摩尔折射率: 129.312 cm^3
• 极化性: 46.667023 Å^3
• 极化表面积: 106.69 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