N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)azepane-4-carboxamide

• ChemBase ID: 645845
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2CCNCCC2)cccn1
• Canonical SMILES: O=C(C1CCNCCC1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-25(16-17-7-3-2-4-8-17)20-19(10-6-13-23-20)15-24-21(26)18-9-5-12-22-14-11-18/h2-4,6-8,10,13,18,22H,5,9,11-12,14-16H2,1H3,(H,24,26)
• InChIKey: UBSMUSDGARLSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)azepane-4-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)azepane-4-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)azepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.247252
• LogD (pH = 7.4): -0.19521236
• Log P: 2.6753094
• Molar Refractivity: 106.2056 cm^3
• Polarizability: 40.588905 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.87
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6