5,6-dimethyl-N-(oxan-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 587017
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CCOCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c1-8-7-11(12(16)14-9(8)2)13(17)15-10-3-5-18-6-4-10/h7,10H,3-6H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: TWNKIKUJWHRBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-(oxan-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-N-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5725431
• LogD (pH = 7.4): -0.5726373
• Log P: -0.5725415
• Molar Refractivity: 69.4151 cm^3
• Polarizability: 25.872047 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.42
• LOG S: -1.98
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 2