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

• ChemBase ID: 467357
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(c1cnccc1)O
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C(c1cccnc1)O)(C)C
• InChI: InChI=1S/C15H18N4O2/c1-15(2)6-10-11(14(21)17-8-15)19-13(18-10)12(20)9-4-3-5-16-7-9/h3-5,7,12,20H,6,8H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: ZLQARSCUQWRNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.307204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27878028
• LogD (pH = 7.4): 0.28625733
• Log P: 0.33104065
• Molar Refractivity: 77.7716 cm^3
• Polarizability: 29.631918 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -0.97
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2