2-(5-ethylpyridin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 451278
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H16N4O/c1-2-9-5-6-11(16-8-9)13-17-10-4-3-7-15-14(19)12(10)18-13/h5-6,8H,2-4,7H2,1H3,(H,15,19)(H,17,18)
• InChIKey: WBNKVNQUYIZQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylpyridin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(5-ethylpyridin-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(5-ethylpyridin-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8994956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7128774
• LogD (pH = 7.4): 1.6115081
• Log P: 1.7144315
• Molar Refractivity: 82.7729 cm^3
• Polarizability: 27.75887 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2