4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 781300
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C14H22N2O4S/c1-9(2)8-21(19,20)6-5-15-13(17)12-10(3)7-11(4)16-14(12)18/h7,9H,5-6,8H2,1-4H3,(H,15,17)(H,16,18)
• InChIKey: BGNJCHNQEJSWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4575439
• LogD (pH = 7.4): -0.45763183
• Log P: -0.45754266
• Molar Refractivity: 82.6682 cm^3
• Polarizability: 31.95008 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.77
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 6