5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 684776
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-3-19(2)29-17-21(24(31)27-12-8-9-20-10-13-26-14-11-20)23(30)22(18-29)25(32)28-15-6-4-5-7-16-28/h10-11,13-14,17-19H,3-9,12,15-16H2,1-2H3,(H,27,31)
• InChIKey: QEOVGSPVOACBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-4-oxo-N-[3-(pyridin-4-yl)propyl]-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-sec-butyl-4-oxo-N-[3-(4-pyridinyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6025982
• LogD (pH = 7.4): 2.717556
• Log P: 2.7192996
• Molar Refractivity: 125.6403 cm^3
• Polarizability: 47.947945 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -5.37
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7