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

• ChemBase ID: 502645
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-2-3-11-31(17-19-7-5-4-6-8-19)18-24-9-10-25(27(32)29-24)28(33)30-26-22-13-20-12-21(15-22)16-23(26)14-20/h4-10,20-23,26H,2-3,11-18H2,1H3,(H,29,32)(H,30,33)
• InChIKey: ZQWRPRCCDKACSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.177913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4358045
• LogD (pH = 7.4): 3.2079885
• Log P: 4.008351
• Molar Refractivity: 133.8645 cm^3
• Polarizability: 51.395584 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.18
• LOG S: -6.2
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7