2,6-dimethyl-N-[2-(propylsulfanyl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 849713
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: c1(C(=O)NCCSCCC)cc(nc(c1)C)C
• Canonical SMILES: CCCSCCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C13H20N2OS/c1-4-6-17-7-5-14-13(16)12-8-10(2)15-11(3)9-12/h8-9H,4-7H2,1-3H3,(H,14,16)
• InChIKey: RMFJKALJEDMHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[2-(propylsulfanyl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[2-(propylsulfanyl)ethyl]pyridine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[2-(propylthio)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5805069
• LogD (pH = 7.4): 1.6594437
• Log P: 1.6605515
• Molar Refractivity: 73.5069 cm^3
• Polarizability: 28.060068 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.12
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6