4,6-dimethyl-2-oxo-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 570267
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-14-12-15(2)21-19(24)18(14)20(25)22-17(13-23-10-6-7-11-23)16-8-4-3-5-9-16/h3-5,8-9,12,17H,6-7,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: IMCLALJLTZTTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2159483
• LogD (pH = 7.4): 0.5318417
• Log P: 1.6749547
• Molar Refractivity: 100.7825 cm^3
• Polarizability: 38.11096 Å^3
• Polar Surface Area: 61.44 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: 2.02
• LOG S: -3.4
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5