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

• ChemBase ID: 673106
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1ccncc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCc1ccncc1
• InChI: InChI=1S/C14H16N4O/c19-14-13-11(2-1-7-16-14)17-12(18-13)4-3-10-5-8-15-9-6-10/h5-6,8-9H,1-4,7H2,(H,16,19)(H,17,18)
• InChIKey: JJCMZWVCWJRIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9631405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44814277
• LogD (pH = 7.4): 0.74086434
• Log P: 0.7477941
• Molar Refractivity: 72.1647 cm^3
• Polarizability: 27.009405 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -0.19
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3