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

• ChemBase ID: 644344
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c12c([nH]c(n1)CCN(c1ccccc1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CN(c1ccccc1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H24N4O/c1-18(2)11-14-16(17(23)19-12-18)21-15(20-14)9-10-22(3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: CAGMVISPZGCUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8174925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3739223
• LogD (pH = 7.4): 2.4466822
• Log P: 2.4491632
• Molar Refractivity: 92.4953 cm^3
• Polarizability: 34.641544 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: 2
• H Donor: 2
• Log P: 2.84
• LOG S: -3.9
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4