5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 319921
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCSC)C(=O)N1CCCCCC1
• Canonical SMILES: CSCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H31N3O3S/c1-15(2)12-22-13-16(19(25)21-8-11-27-3)18(24)17(14-22)20(26)23-9-6-4-5-7-10-23/h13-15H,4-12H2,1-3H3,(H,21,25)
• InChIKey: YRHQQOCWODOTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[2-(methylthio)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2200348
• LogD (pH = 7.4): 2.2200358
• Log P: 2.2200358
• Molar Refractivity: 111.0073 cm^3
• Polarizability: 42.32329 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -4.84
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5