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

• ChemBase ID: 727377
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c12nc(C3(CC3)C(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CC(C1(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C15H23N3O/c1-9(2)15(5-6-15)13-17-10-7-14(3,4)8-16-12(19)11(10)18-13/h9H,5-8H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: FROGUOYYJRGVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4911454
• LogD (pH = 7.4): 2.4945295
• Log P: 2.4969301
• Molar Refractivity: 74.9182 cm^3
• Polarizability: 28.704348 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.97
• LOG S: -3.64
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2