4,5,6-trimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 354531
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H16F3N3O2/c1-8-9(2)12(14(23)21-10(8)3)15(24)22-13(16(17,18)19)11-6-4-5-7-20-11/h4-7,13H,1-3H3,(H,21,23)(H,22,24)
• InChIKey: SQECFFDZWVCCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,5,6-trimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyridine-3-carboxamide
• Synonyms: 4,5,6-trimethyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.058012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4566897
• LogD (pH = 7.4): 1.4564954
• Log P: 1.4649588
• Molar Refractivity: 82.3505 cm^3
• Polarizability: 30.228321 Å^3
• Polar Surface Area: 71.09 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: 1.68
• LOG S: -1.81
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4