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

• ChemBase ID: 713046
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: c12nc(c3nc(cs3)CC)[nH]c1CCCNC2=O
• Canonical SMILES: CCc1csc(n1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H14N4OS/c1-2-7-6-18-12(14-7)10-15-8-4-3-5-13-11(17)9(8)16-10/h6H,2-5H2,1H3,(H,13,17)(H,15,16)
• InChIKey: PYQCCGUUZBYWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.001158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.444651
• LogD (pH = 7.4): 1.0280607
• Log P: 1.4565072
• Molar Refractivity: 90.0518 cm^3
• Polarizability: 25.830118 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: 1.8
• LOG S: -3.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2