2-{4-[(dimethylamino)methyl]phenyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 741710
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C16H20N4O/c1-20(2)10-11-5-7-12(8-6-11)15-18-13-4-3-9-17-16(21)14(13)19-15/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: HDBXNAFEWGYLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethylamino)methyl]phenyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{4-[(dimethylamino)methyl]phenyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-{4-[(dimethylamino)methyl]phenyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5185871
• LogD (pH = 7.4): 0.17744498
• Log P: 1.1324683
• Molar Refractivity: 94.2023 cm^3
• Polarizability: 32.091938 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: 1.7
• LOG S: -3.29
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3