4-chloro-6-[(4-methylphenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase编号: 86811
• 分子式: C13H11ClN4S
• 平均质量: 290.77124
• 单一同位素质量: 290.03929505
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1ccc(cc1)C
• Canonical SMILES: N#Cc1c(Nc2ccc(cc2)C)nc(nc1Cl)SC
• InChI: InChI=1S/C13H11ClN4S/c1-8-3-5-9(6-4-8)16-12-10(7-15)11(14)17-13(18-12)19-2/h3-6H,1-2H3,(H,16,17,18)
• InChIKey: HMLHYJAGBSELHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-[(4-methylphenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-chloro-6-[(4-methylphenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• 别名: 4-Chloro-2-(methylthio)-6-(4-toluidino)pyrimidine-5-carbonitrile; 4-Chloro-2-(methylthio)-6-(4-methylphenylamino)pyrimidine-5-carbonitrile

登记号

• MDL号: MFCD00277640
• PubChem SID: 162073927
• PubChem CID: 2800345

理论计算性质

• Acid pKa: 14.251471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5848613
• LogD (pH = 7.4): 4.5848613
• Log P: 4.5848613
• 摩尔折射率: 80.8558 cm^3
• 极化性: 29.748796 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful