N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase ID: 657268
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C(C)C)c1cnccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cccnc1)C(C)C
• InChI: InChI=1S/C17H20N2OS/c1-13(2)19(17(20)15-7-5-9-18-11-15)12-14-6-4-8-16(10-14)21-3/h4-11,13H,12H2,1-3H3
• InChIKey: SOYKTXMGFSNRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-isopropyl-N-{[3-(methylsulfanyl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: N-isopropyl-N-[3-(methylthio)benzyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.174735
• LogD (pH = 7.4): 3.1795769
• Log P: 3.179639
• Molar Refractivity: 89.3118 cm^3
• Polarizability: 34.11032 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.41
• LOG S: -3.45
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5