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

• ChemBase ID: 620522
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C16H20N4O/c1-20(2)10-11-6-3-4-7-12(11)15-18-13-8-5-9-17-16(21)14(13)19-15/h3-4,6-7H,5,8-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: WLZOBHNQJPYPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.165833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7861457
• LogD (pH = 7.4): -0.33839253
• Log P: 0.9362755
• Molar Refractivity: 94.2023 cm^3
• Polarizability: 32.093216 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: 1.4
• LOG S: -3.29
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3