2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 474083
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c1(c2c(nc(s2)C)CC)nc2c([nH]1)CCCNC2=O
• Canonical SMILES: CCc1nc(sc1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C13H16N4OS/c1-3-8-11(19-7(2)15-8)12-16-9-5-4-6-14-13(18)10(9)17-12/h3-6H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: GUURGVNPOUDVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9253135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1967814
• LogD (pH = 7.4): 1.1009374
• Log P: 1.1987332
• Molar Refractivity: 84.3112 cm^3
• Polarizability: 28.225998 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: 2.0
• LOG S: -2.92
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2