2,6-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyridine-4-carboxamide

• ChemBase ID: 528316
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: c1(C(=O)NCCCSCc2cc(ccc2)C)cc(nc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N2OS/c1-14-6-4-7-17(10-14)13-23-9-5-8-20-19(22)18-11-15(2)21-16(3)12-18/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H,20,22)
• InChIKey: GQEYAUJWDHHMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyridine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-{3-[(3-methylbenzyl)thio]propyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1546972
• LogD (pH = 7.4): 3.2338715
• Log P: 3.234983
• Molar Refractivity: 98.5995 cm^3
• Polarizability: 37.586994 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.78
• LOG S: -4.82
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7