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

• ChemBase ID: 793725
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c12nc(c3n(ccn3)C(C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nccn1C(C)C
• InChI: InChI=1S/C13H17N5O/c1-8(2)18-7-6-14-12(18)11-16-9-4-3-5-15-13(19)10(9)17-11/h6-8H,3-5H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: VOHKENPNCMDJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.489706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7785634
• LogD (pH = 7.4): 0.6266559
• Log P: 0.8443975
• Molar Refractivity: 92.6439 cm^3
• Polarizability: 26.661867 Å^3
• Polar Surface Area: 75.6 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: 0.88
• LOG S: -1.84
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2