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

• ChemBase ID: 700409
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c12nc(c3nc(sc3)C(C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1csc(n1)C(C)C
• InChI: InChI=1S/C13H16N4OS/c1-7(2)13-16-9(6-19-13)11-15-8-4-3-5-14-12(18)10(8)17-11/h6-7H,3-5H2,1-2H3,(H,14,18)(H,15,17)
• InChIKey: HVUMPMAZDPLODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.626277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9965318
• LogD (pH = 7.4): 1.8275363
• Log P: 1.9994935
• Molar Refractivity: 84.1381 cm^3
• Polarizability: 28.304071 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: 2.2
• LOG S: -3.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2