methyl 2-{[(2-fluoro-6-methoxyphenyl)methyl]amino}pyridine-4-carboxylate

• ChemBase ID: 643857
• Molecular Formular: C15H15FN2O3
• Molecular Mass: 290.2896032
• Monoisotopic Mass: 290.10667057
• SMILES: c1(CNc2nccc(C(=O)OC)c2)c(F)cccc1OC
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1c(F)cccc1OC
• InChI: InChI=1S/C15H15FN2O3/c1-20-13-5-3-4-12(16)11(13)9-18-14-8-10(6-7-17-14)15(19)21-2/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: ZTEBFBOABSPDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2-fluoro-6-methoxyphenyl)methyl]amino}pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(2-fluoro-6-methoxyphenyl)methyl]amino}pyridine-4-carboxylate
• Synonyms: methyl 2-[(2-fluoro-6-methoxybenzyl)amino]isonicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.613876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4502642
• LogD (pH = 7.4): 2.5345929
• Log P: 2.5357897
• Molar Refractivity: 77.7259 cm^3
• Polarizability: 28.652264 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.86
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6