1-ethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 744717
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(=O)cc(C(=O)NCCc2ncccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C15H17N3O2/c1-2-18-10-7-12(11-14(18)19)15(20)17-9-6-13-5-3-4-8-16-13/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,17,20)
• InChIKey: OFPWDCSHBBGMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-(2-pyridin-2-ylethyl)-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.294225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23042133
• LogD (pH = 7.4): 0.27383378
• Log P: 0.27441856
• Molar Refractivity: 77.0416 cm^3
• Polarizability: 29.051998 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.31
• LOG S: -0.92
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5