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

• ChemBase ID: 426717
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)CC(=C)C
• InChI: InChI=1S/C23H33N3O2/c1-4-26(12-14(2)3)13-19-5-6-20(22(27)24-19)23(28)25-21-17-8-15-7-16(10-17)11-18(21)9-15/h5-6,15-18,21H,2,4,7-13H2,1,3H3,(H,24,27)(H,25,28)
• InChIKey: CJVNZCMSZUXMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09353779
• LogD (pH = 7.4): 1.6711808
• Log P: 2.3919694
• Molar Refractivity: 113.5716 cm^3
• Polarizability: 43.394905 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.46
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6