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

• ChemBase编号: 86801
• 分子式: C15H16Cl2N4S
• 平均质量: 355.28534
• 单一同位素质量: 354.04727289
• SMILES: n1c(nc(c(c1Cl)/C=N/Nc1ccc(cc1)C(C)C)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H16Cl2N4S/c1-9(2)10-4-6-11(7-5-10)21-18-8-12-13(16)19-15(22-3)20-14(12)17/h4-9,21H,1-3H3
• InChIKey: NPBPYZLXHHBUMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00833242
• PubChem SID: 162073917
• PubChem CID: 9583176

理论计算性质

• Acid pKa: 16.211588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.0769277
• LogD (pH = 7.4): 6.077514
• Log P: 6.0775585
• 摩尔折射率: 99.6719 cm^3
• 极化性: 36.10282 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false