5-(2-ethylphenyl)pyridine-3-carboxamide

• ChemBase ID: 484703
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(C(=O)N)cc(c2c(CC)cccc2)cnc1
• Canonical SMILES: CCc1ccccc1c1cncc(c1)C(=O)N
• InChI: InChI=1S/C14H14N2O/c1-2-10-5-3-4-6-13(10)11-7-12(14(15)17)9-16-8-11/h3-9H,2H2,1H3,(H2,15,17)
• InChIKey: QLEAJDJAUYVUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2092576
• LogD (pH = 7.4): 2.211402
• Log P: 2.211429
• Molar Refractivity: 67.7579 cm^3
• Polarizability: 26.852753 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.28
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3