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

• ChemBase ID: 591520
• Molecular Formular: C14H12F3N3O2
• Molecular Mass: 311.2591896
• Monoisotopic Mass: 311.0881613
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H12F3N3O2/c1-20-8-9(5-6-11(20)21)13(22)19-12(14(15,16)17)10-4-2-3-7-18-10/h2-8,12H,1H3,(H,19,22)
• InChIKey: HWIBCMNKWGJQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.055474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83937895
• LogD (pH = 7.4): 0.83913755
• Log P: 0.8476504
• Molar Refractivity: 72.789 cm^3
• Polarizability: 26.611067 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -1.72
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4