4-chloro-2-(methylsulfanyl)-6-(phenylamino)pyrimidine-5-carbonitrile

• ChemBase编号: 86809
• 分子式: C12H9ClN4S
• 平均质量: 276.74466
• 单一同位素质量: 276.02364499
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1ccccc1
• Canonical SMILES: N#Cc1c(Nc2ccccc2)nc(nc1Cl)SC
• InChI: InChI=1S/C12H9ClN4S/c1-18-12-16-10(13)9(7-14)11(17-12)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16,17)
• InChIKey: HGKHYIDJADDPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(methylsulfanyl)-6-(phenylamino)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-chloro-2-(methylsulfanyl)-6-(phenylamino)pyrimidine-5-carbonitrile
• 别名: 4-anilino-6-chloro-2-(methylthio)pyrimidine-5-carbonitrile

登记号

• MDL号: MFCD00194926
• PubChem SID: 162073925
• PubChem CID: 3576512

理论计算性质

• Acid pKa: 13.899756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0714397
• LogD (pH = 7.4): 4.0714397
• Log P: 4.0714397
• 摩尔折射率: 75.8146 cm^3
• 极化性: 27.98843 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