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

• ChemBase ID: 728047
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccncc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1ccncc1
• InChI: InChI=1S/C13H14N4O/c18-13-12-10(2-1-5-15-13)16-11(17-12)8-9-3-6-14-7-4-9/h3-4,6-7H,1-2,5,8H2,(H,15,18)(H,16,17)
• InChIKey: CNASWQIOGWYDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22697748
• LogD (pH = 7.4): 0.29994547
• Log P: 0.30322543
• Molar Refractivity: 67.5637 cm^3
• Polarizability: 25.24628 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: 0.11
• LOG S: -1.07
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2