N,N-dimethyl-6-[2-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 501505
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: C(=O)(c1cnc(c2c(SC)cccc2)cc1)N(C)C
• Canonical SMILES: CSc1ccccc1c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C15H16N2OS/c1-17(2)15(18)11-8-9-13(16-10-11)12-6-4-5-7-14(12)19-3/h4-10H,1-3H3
• InChIKey: QYZZLLHRUQWNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-[2-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-6-[2-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-6-[2-(methylthio)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7144482
• LogD (pH = 7.4): 2.7148535
• Log P: 2.7148585
• Molar Refractivity: 80.296 cm^3
• Polarizability: 31.81477 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.75
• LOG S: -2.68
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3