4-chloro-2-(methylsulfanyl)-6-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carbonitrile

• ChemBase编号: 96730
• 分子式: C13H8ClF3N4S
• 平均质量: 344.7426296
• 单一同位素质量: 344.01102962
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1c(Nc2cccc(c2)C(F)(F)F)nc(nc1Cl)SC
• InChI: InChI=1S/C13H8ClF3N4S/c1-22-12-20-10(14)9(6-18)11(21-12)19-8-4-2-3-7(5-8)13(15,16)17/h2-5H,1H3,(H,19,20,21)
• InChIKey: LVAKQOUNOWWWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(methylsulfanyl)-6-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-chloro-2-(methylsulfanyl)-6-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carbonitrile
• 别名: 4-Chloro-2-(methylthio)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbonitrile

登记号

• MDL号: MFCD00277641
• PubChem SID: 162083379
• PubChem CID: 737283

理论计算性质

• Acid pKa: 13.485961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9492884
• LogD (pH = 7.4): 4.949288
• Log P: 4.9492884
• 摩尔折射率: 81.7883 cm^3
• 极化性: 29.205086 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant