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

• ChemBase ID: 588826
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c12c([nH]c(n1)CO)CC(CNC2=O)(C)C
• Canonical SMILES: OCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C10H15N3O2/c1-10(2)3-6-8(9(15)11-5-10)13-7(4-14)12-6/h14H,3-5H2,1-2H3,(H,11,15)(H,12,13)
• InChIKey: NUMVJCCFIVDBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.499523
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3885287
• LogD (pH = 7.4): -0.4167409
• Log P: -0.38771632
• Molar Refractivity: 55.5706 cm^3
• Polarizability: 20.970232 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.23
• LOG S: -1.84
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1