5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 659917
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(=O)c(C(=O)NC(c2ccncc2)c2ccccc2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccncc2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H34N4O3/c1-21(2)18-32-19-24(27(34)25(20-32)29(36)33-16-8-3-4-9-17-33)28(35)31-26(22-10-6-5-7-11-22)23-12-14-30-15-13-23/h5-7,10-15,19-21,26H,3-4,8-9,16-18H2,1-2H3,(H,31,35)
• InChIKey: YXPHJVCXOWTOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.612425
• LogD (pH = 7.4): 3.7171438
• Log P: 3.7187076
• Molar Refractivity: 140.6199 cm^3
• Polarizability: 53.84925 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -6.13
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6