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

• ChemBase ID: 847010
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: C(=O)(c1cc(ncc1)NCc1c(OC)cccc1)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1ccccc1OC
• InChI: InChI=1S/C15H16N2O3/c1-19-13-6-4-3-5-12(13)10-17-14-9-11(7-8-16-14)15(18)20-2/h3-9H,10H2,1-2H3,(H,16,17)
• InChIKey: ZGTQYLJVLYOOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.806595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3073826
• LogD (pH = 7.4): 2.3918881
• Log P: 2.3930879
• Molar Refractivity: 77.5095 cm^3
• Polarizability: 28.94541 Å^3
• Polar Surface Area: 60.45 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.48
• Polar Surface Area: 60.45 Å^2