2-[(1-benzylpyrrolidin-3-yl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 664882
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12c([nH]c(n1)CC1CN(Cc3ccccc3)CC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCN(C1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C21H28N4O/c1-21(2)11-17-19(20(26)22-14-21)24-18(23-17)10-16-8-9-25(13-16)12-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ULUCMGWPBNPXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpyrrolidin-3-yl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[(1-benzylpyrrolidin-3-yl)methyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[(1-benzylpyrrolidin-3-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9038271
• LogD (pH = 7.4): 0.44762883
• Log P: 2.1192088
• Molar Refractivity: 104.1044 cm^3
• Polarizability: 39.823452 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.32
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4