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

• ChemBase ID: 852319
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(=O)cc(C(=O)NC(c2ccncc2)c2ccccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-2-23-13-10-17(14-18(23)24)20(25)22-19(15-6-4-3-5-7-15)16-8-11-21-12-9-16/h3-14,19H,2H2,1H3,(H,22,25)
• InChIKey: RLHUFWLYEMTKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6338922
• LogD (pH = 7.4): 1.7386112
• Log P: 1.7401742
• Molar Refractivity: 97.1472 cm^3
• Polarizability: 36.794907 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: 1.4
• LOG S: -1.53
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5