2-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 470685
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: c12nc([nH]c1CCCNC2=O)CCSC
• Canonical SMILES: CSCCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C10H15N3OS/c1-15-6-4-8-12-7-3-2-5-11-10(14)9(7)13-8/h2-6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: XMLYKAZLFFLJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.870001
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73460037
• LogD (pH = 7.4): 0.7432843
• Log P: 0.7447013
• Molar Refractivity: 62.0799 cm^3
• Polarizability: 23.305841 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.34
• LOG S: -2.44
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3