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

• ChemBase ID: 512408
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C13H20N2O4S/c1-10(2)9-20(18,19)7-6-14-13(17)11-4-5-12(16)15(3)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,17)
• InChIKey: KKWCQQSJBULBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-oxopyridine-3-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.149105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8314904
• LogD (pH = 7.4): -0.8314898
• Log P: -0.8314898
• Molar Refractivity: 77.3887 cm^3
• Polarizability: 30.119602 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -1.96
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6