1-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)azepan-2-one

• ChemBase ID: 524609
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCN1C(=O)CCCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H26N4O2/c26-19-9-5-2-6-12-24(19)14-11-20(27)25-13-10-17-18(15-25)23-21(22-17)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,22,23)
• InChIKey: KKKVARYVKLZIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)azepan-2-one
• IUPAC Traditional name: 1-(3-oxo-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)azepan-2-one
• Synonyms: 1-[3-oxo-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0963243
• LogD (pH = 7.4): 1.3280184
• Log P: 1.332043
• Molar Refractivity: 114.2005 cm^3
• Polarizability: 40.459106 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.67
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4