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

• ChemBase ID: 543464
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c12c([nH]c(n1)CC1CCN(CC1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O/c1-16(2)9-12-14(15(21)17-10-16)19-13(18-12)8-11-4-6-20(3)7-5-11/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: AZTLFXDLYYWRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.922162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1368177
• LogD (pH = 7.4): -0.5713213
• Log P: 0.74592584
• Molar Refractivity: 84.1698 cm^3
• Polarizability: 32.0732 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.82
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2