N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide

• ChemBase编号: 81143
• 分子式: C12H16Cl2N2OS
• 平均质量: 307.23924
• 单一同位素质量: 306.0360395
• SMILES: n1c(cc(cc1Cl)C(=O)NCCSC(C)(C)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)NCCSC(C)(C)C
• InChI: InChI=1S/C12H16Cl2N2OS/c1-12(2,3)18-5-4-15-11(17)8-6-9(13)16-10(14)7-8/h6-7H,4-5H2,1-3H3,(H,15,17)
• InChIKey: MGJKABAMGWNEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide
• IUPAC传统名: N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide
• 别名: N4-[2-(tert-butylthio)ethyl]-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00120547
• PubChem SID: 162068262
• PubChem CID: 2776982

理论计算性质

• Acid pKa: 13.454676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0133283
• LogD (pH = 7.4): 3.013328
• Log P: 3.0133283
• 摩尔折射率: 80.6875 cm^3
• 极化性: 30.298449 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true