4-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanoic acid

• ChemBase编号: 37894
• 分子式: C15H13F3N2O2S
• 平均质量: 342.3361296
• 单一同位素质量: 342.06498333
• SMILES: C(c1nc(nc(c1)c1ccccc1)SCCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCCSc1nc(cc(n1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H13F3N2O2S/c16-15(17,18)12-9-11(10-5-2-1-3-6-10)19-14(20-12)23-8-4-7-13(21)22/h1-3,5-6,9H,4,7-8H2,(H,21,22)
• InChIKey: HLMUIBMDGMZWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanoic acid
• IUPAC传统名: 4-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanoic acid
• 别名: 4-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}butanoic acid

登记号

• MDL号: MFCD03320180
• PubChem SID: 161001201
• PubChem CID: 19619656

理论计算性质

• Acid pKa: 3.8191156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8690956
• LogD (pH = 7.4): 1.299625
• Log P: 4.5533924
• 摩尔折射率: 81.3813 cm^3
• 极化性: 31.501945 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false