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

• ChemBase ID: 766455
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O/c23-18-16-15(7-4-9-19-18)20-17(21-16)14-8-10-22(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,23)(H,20,21)
• InChIKey: QCMFCSYDHJBMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.679944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6672223
• LogD (pH = 7.4): -0.15669785
• Log P: 1.1869812
• Molar Refractivity: 90.5826 cm^3
• Polarizability: 34.295643 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3