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

• ChemBase ID: 765926
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c12nc(c3c(nc(cc3C)C)OC)[nH]c1CCCNC2=O
• Canonical SMILES: COc1nc(C)cc(c1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C15H18N4O2/c1-8-7-9(2)17-15(21-3)11(8)13-18-10-5-4-6-16-14(20)12(10)19-13/h7H,4-6H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: DOEZNUAFBGBUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.34997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4421544
• LogD (pH = 7.4): 1.4118031
• Log P: 1.452169
• Molar Refractivity: 89.9121 cm^3
• Polarizability: 30.212637 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.89
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2