5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 771723
• Molecular Formular: C24H33N3O3S
• Molecular Mass: 443.60212
• Monoisotopic Mass: 443.22426293
• SMILES: c1(c(=O)c(C(=O)NC(Cc2cscc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(Cc2cscc2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H33N3O3S/c1-17(2)13-26-14-20(23(29)25-18(3)12-19-8-11-31-16-19)22(28)21(15-26)24(30)27-9-6-4-5-7-10-27/h8,11,14-18H,4-7,9-10,12-13H2,1-3H3,(H,25,29)
• InChIKey: BAEVEHFDJMNBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.637817
• LogD (pH = 7.4): 3.637818
• Log P: 3.637818
• Molar Refractivity: 124.7736 cm^3
• Polarizability: 47.506554 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.283107

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -5.45
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6