3-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase ID: 472879
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(C)c([nH]c1=O)C)C)C
• InChI: InChI=1S/C14H21N3O3/c1-8-6-11(13(19)16-10(8)3)14(20)17(5)9(2)7-12(18)15-4/h6,9H,7H2,1-5H3,(H,15,18)(H,16,19)
• InChIKey: GIVOVTUGGMXGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC Traditional name: 3-[1-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-methylformamido]-N-methylbutanamide
• Synonyms: N,5,6-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76174855
• LogD (pH = 7.4): -0.761843
• Log P: -0.761747
• Molar Refractivity: 77.758 cm^3
• Polarizability: 28.962612 Å^3
• Polar Surface Area: 78.51 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: -1.1
• LOG S: -1.61
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4