5-(2-methoxyquinolin-3-yl)pyridine-3-carboxamide

• ChemBase ID: 737490
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n1c(c(cc2c1cccc2)c1cc(C(=O)N)cnc1)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1cncc(c1)C(=O)N
• InChI: InChI=1S/C16H13N3O2/c1-21-16-13(7-10-4-2-3-5-14(10)19-16)11-6-12(15(17)20)9-18-8-11/h2-9H,1H3,(H2,17,20)
• InChIKey: BAIFOBVKURROHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyquinolin-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyquinolin-3-yl)pyridine-3-carboxamide
• Synonyms: 5-(2-methoxyquinolin-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8464537
• LogD (pH = 7.4): 1.8478622
• Log P: 1.84788
• Molar Refractivity: 78.8137 cm^3
• Polarizability: 32.384735 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: 1.82
• LOG S: -2.79
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3