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

• ChemBase ID: 388708
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C13H16N4O2S/c1-9-3-4-10(12(19)16-9)11(18)14-6-8-20-13-15-5-7-17(13)2/h3-5,7H,6,8H2,1-2H3,(H,14,18)(H,16,19)
• InChIKey: DKRBOHYDWSWUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7523775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.004977309
• LogD (pH = 7.4): 0.17956245
• Log P: 0.18261978
• Molar Refractivity: 81.0335 cm^3
• Polarizability: 29.781633 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.0
• LOG S: -2.64
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5