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

• ChemBase ID: 578506
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)Cc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-2-30(16-18-6-4-3-5-7-18)17-23-8-9-24(27(32)29-23)26(31)28-15-25-21-11-19-10-20(13-21)14-22(25)12-19/h3-9,19-22,25H,2,10-17H2,1H3,(H,28,31)(H,29,32)
• InChIKey: ZZYSFVUZSJJSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.171651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9099928
• LogD (pH = 7.4): 2.662136
• Log P: 3.3009367
• Molar Refractivity: 129.6243 cm^3
• Polarizability: 49.55174 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -5.62
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7