2-[(tert-butylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 436075
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: c12nc([nH]c1CCCNC2=O)CSC(C)(C)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSC(C)(C)C
• InChI: InChI=1S/C12H19N3OS/c1-12(2,3)17-7-9-14-8-5-4-6-13-11(16)10(8)15-9/h4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: ULUZEVRGUJJDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[(tert-butylsulfanyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[(tert-butylthio)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 1.72
• LOG S: -2.51
• Polar Surface Area: 57.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.904773
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.041555
• LogD (pH = 7.4): 1.0310314
• Log P: 1.0427585
• Molar Refractivity: 71.4321 cm^3
• Polarizability: 27.057518 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3