N-(adamantan-2-yl)-6-{[benzyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 642362
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-28(14-16-5-3-2-4-6-16)15-21-7-8-22(24(29)26-21)25(30)27-23-19-10-17-9-18(12-19)13-20(23)11-17/h2-8,17-20,23H,9-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BATCCVLRBAYAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-6-{[benzyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-2-yl)-6-{[benzyl(methyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-2-adamantyl-6-{[benzyl(methyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6544097
• LogD (pH = 7.4): 2.3425953
• Log P: 2.7850235
• Molar Refractivity: 119.9909 cm^3
• Polarizability: 45.86475 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -4.89
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6