4,6-dichloro-5-{[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 86800
• 分子式: C12H8Cl4N4S
• 平均质量: 382.09572
• 单一同位素质量: 379.922378
• SMILES: n1c(nc(c(c1Cl)/C=N/Nc1ccc(cc1Cl)Cl)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl4N4S/c1-21-12-18-10(15)7(11(16)19-12)5-17-20-9-3-2-6(13)4-8(9)14/h2-5,20H,1H3
• InChIKey: VZYSLEJHGLODIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dichloro-5-{[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4,6-dichloro-5-{[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxaldehyde 5-(2,4-dichlorophenyl)hydrazone

登记号

• MDL号: MFCD00833240
• PubChem SID: 162073916
• PubChem CID: 9583175

理论计算性质

• Acid pKa: 14.48154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.040569
• LogD (pH = 7.4): 6.0406284
• Log P: 6.0406384
• 摩尔折射率: 95.0907 cm^3
• 极化性: 34.539757 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false