2-(2-methoxyquinolin-3-yl)pyridine-4-carboxamide

• ChemBase ID: 463775
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1cc(C(=O)N)ccn1
• Canonical SMILES: COc1nc2ccccc2cc1c1nccc(c1)C(=O)N
• InChI: InChI=1S/C16H13N3O2/c1-21-16-12(8-10-4-2-3-5-13(10)19-16)14-9-11(15(17)20)6-7-18-14/h2-9H,1H3,(H2,17,20)
• InChIKey: VDDBNWAVSBDCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyquinolin-3-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(2-methoxyquinolin-3-yl)pyridine-4-carboxamide
• Synonyms: 2-(2-methoxyquinolin-3-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2335892
• LogD (pH = 7.4): 2.2337286
• Log P: 2.2337303
• Molar Refractivity: 78.4417 cm^3
• Polarizability: 32.387745 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.6
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3