6-(3-oxo-1,4-diazepan-1-yl)-N-propylpyridine-3-carboxamide

• ChemBase ID: 753166
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(c2ncc(C(=O)NCCC)cc2)CC(=O)NCCC1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCCNC(=O)C1
• InChI: InChI=1S/C14H20N4O2/c1-2-6-16-14(20)11-4-5-12(17-9-11)18-8-3-7-15-13(19)10-18/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,19)(H,16,20)
• InChIKey: SYTAUFSGBBBOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-oxo-1,4-diazepan-1-yl)-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-oxo-1,4-diazepan-1-yl)-N-propylpyridine-3-carboxamide
• Synonyms: 6-(3-oxo-1,4-diazepan-1-yl)-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 77.5908 cm^3
• Polarizability: 28.643698 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.536827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.120903246
• LogD (pH = 7.4): 0.19385247
• Log P: 0.19487305

供应商提供(Chembridge)

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.11