5,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 479991
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O2S/c1-8-5-11(13(20)17-9(8)2)12(19)15-6-10-7-16-14(21-4)18(10)3/h5,7H,6H2,1-4H3,(H,15,19)(H,17,20)
• InChIKey: UIUFWSCFQSVKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43367305
• LogD (pH = 7.4): 0.52696276
• Log P: 0.52841985
• Molar Refractivity: 85.5134 cm^3
• Polarizability: 31.612127 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -2.9
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4