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

• ChemBase ID: 417284
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1c(ncs1)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCc1scnc1C
• InChI: InChI=1S/C13H16N4OS/c1-8-10(19-7-15-8)4-5-11-16-9-3-2-6-14-13(18)12(9)17-11/h7H,2-6H2,1H3,(H,14,18)(H,16,17)
• InChIKey: FYVGEMFUJFIOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87478226
• LogD (pH = 7.4): 0.88679695
• Log P: 0.8880689
• Molar Refractivity: 74.0596 cm^3
• Polarizability: 27.488182 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.27
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3