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

• ChemBase ID: 489458
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C23H35N3O2/c1-3-4-7-26(2)14-19-5-6-20(23(28)25-19)22(27)24-13-21-17-9-15-8-16(11-17)12-18(21)10-15/h5-6,15-18,21H,3-4,7-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: UWNHWUOIRCILPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.186147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2433176
• LogD (pH = 7.4): 1.5207547
• Log P: 2.4182723
• Molar Refractivity: 114.1367 cm^3
• Polarizability: 43.63556 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: 3.43
• LOG S: -4.9
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6