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

• ChemBase编号: 210133
• 分子式: C22H17F3N4O3
• 平均质量: 442.3905896
• 单一同位素质量: 442.12527508
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H17F3N4O3/c23-22(24,25)11-4-3-5-12(10-11)29-20(31)16(19(30)28-21(29)32)18-17-14(8-9-26-18)13-6-1-2-7-15(13)27-17/h1-7,10,18,26-27,30H,8-9H2,(H,28,32)
• InChIKey: IOMGYLGNCSOTCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266043
• PubChem CID: 4836274

理论计算性质

• Acid pKa: 5.41715
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3919418
• LogD (pH = 7.4): 1.4896322
• Log P: 1.5683855
• 摩尔折射率: 119.0161 cm^3
• 极化性: 41.816204 Å^3
• 极化表面积: 97.46 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