N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 587513
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H20N4O2/c1-13-10-14(2)21-18(24)17(13)19(25)22-16(11-23-9-8-20-12-23)15-6-4-3-5-7-15/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: KOCZWNWKSZJQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6262866
• LogD (pH = 7.4): 1.0906031
• Log P: 1.1574395
• Molar Refractivity: 97.1629 cm^3
• Polarizability: 36.354427 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.51
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5