2-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 345929
• Molecular Formular: C11H13N5OS2
• Molecular Mass: 295.38382
• Monoisotopic Mass: 295.05615206
• SMILES: c12nc([nH]c1CCCNC2=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C11H13N5OS2/c1-6-15-16-11(19-6)18-5-8-13-7-3-2-4-12-10(17)9(7)14-8/h2-5H2,1H3,(H,12,17)(H,13,14)
• InChIKey: CCABKRACQOXNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.894959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25919038
• LogD (pH = 7.4): 0.24838711
• Log P: 0.26037696
• Molar Refractivity: 76.6493 cm^3
• Polarizability: 28.08059 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.67
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3