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

• ChemBase ID: 671033
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C22H33N3O2/c1-3-4-7-25(2)13-18-5-6-19(21(26)23-18)22(27)24-20-16-9-14-8-15(11-16)12-17(20)10-14/h5-6,14-17,20H,3-4,7-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: PJEDKWXCJJGHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.186069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4024231
• LogD (pH = 7.4): 1.3616492
• Log P: 2.2591612
• Molar Refractivity: 109.2519 cm^3
• Polarizability: 41.793575 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: 2.81
• LOG S: -4.51
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5