N-methyl-2-[3-(methylsulfanyl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 643016
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: C(=O)(c1cc(c2cc(SC)ccc2)ncc1)NC
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1cccc(c1)SC
• InChI: InChI=1S/C14H14N2OS/c1-15-14(17)11-6-7-16-13(9-11)10-4-3-5-12(8-10)18-2/h3-9H,1-2H3,(H,15,17)
• InChIKey: OCGYXCBFEYYPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(methylsulfanyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-[3-(methylsulfanyl)phenyl]pyridine-4-carboxamide
• Synonyms: N-methyl-2-[3-(methylthio)phenyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4904556
• LogD (pH = 7.4): 2.4911733
• Log P: 2.4911826
• Molar Refractivity: 75.3993 cm^3
• Polarizability: 29.963982 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -2.78
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3