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

• ChemBase ID: 530098
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)CC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19-18-16(7-4-9-20-19)21-17(22-18)11-15-8-10-23(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,24)(H,21,22)
• InChIKey: FCZRUWKZEGVAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.646963
• LogD (pH = 7.4): -0.2957604
• Log P: 1.3805271
• Molar Refractivity: 95.2347 cm^3
• Polarizability: 36.13841 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: 1.95
• LOG S: -3.23
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4