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

• ChemBase ID: 364785
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H19N5O/c1-8-5-9(2)18-12(17-8)13-19-10-6-15(3,4)7-16-14(21)11(10)20-13/h5H,6-7H2,1-4H3,(H,16,21)(H,19,20)
• InChIKey: OPDPWLXTDVKKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.645176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.409552
• LogD (pH = 7.4): 0.8656455
• Log P: 1.4352211
• Molar Refractivity: 100.6515 cm^3
• Polarizability: 29.827347 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.43
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1