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

• ChemBase ID: 480016
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12nc([nH]c1CCCNC2=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H19N5O/c1-2-12-15-7-9-19(12)8-5-11-17-10-4-3-6-16-14(20)13(10)18-11/h7,9H,2-6,8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: YOIYBRITHWCZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47630617
• LogD (pH = 7.4): 0.3289334
• Log P: 0.52695227
• Molar Refractivity: 76.1161 cm^3
• Polarizability: 28.343174 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -2.74
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4