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

• ChemBase ID: 501404
• Molecular Formular: C14H19N5OS2
• Molecular Mass: 337.46356
• Monoisotopic Mass: 337.10310225
• SMILES: c12c([nH]c(n1)CCSc1sc(nn1)C)CC(CNC2=O)(C)C
• Canonical SMILES: Cc1nnc(s1)SCCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H19N5OS2/c1-8-18-19-13(22-8)21-5-4-10-16-9-6-14(2,3)7-15-12(20)11(9)17-10/h4-7H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: RUQSUIVXYKMAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4380101
• LogD (pH = 7.4): 1.446458
• Log P: 1.4479192
• Molar Refractivity: 90.12 cm^3
• Polarizability: 33.48803 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.0
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4