2-(3-fluoropyridin-4-yl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 632719
• Molecular Formular: C14H14FN3O
• Molecular Mass: 259.2788632
• Monoisotopic Mass: 259.1120903
• SMILES: C(=O)(NC(C)C)c1cc(c2c(F)cncc2)ncc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1ccncc1F)C
• InChI: InChI=1S/C14H14FN3O/c1-9(2)18-14(19)10-3-6-17-13(7-10)11-4-5-16-8-12(11)15/h3-9H,1-2H3,(H,18,19)
• InChIKey: SQJSAIMPCYHZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoropyridin-4-yl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(3-fluoropyridin-4-yl)-N-isopropylpyridine-4-carboxamide
• Synonyms: 3'-fluoro-N-isopropyl-2,4'-bipyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5610524
• LogD (pH = 7.4): 1.5613738
• Log P: 1.5613779
• Molar Refractivity: 69.8673 cm^3
• Polarizability: 27.4966 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.36
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3