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

• ChemBase ID: 644231
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(cncc1)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccncc1C)(C)C
• InChI: InChI=1S/C15H18N4O/c1-9-7-16-5-4-10(9)13-18-11-6-15(2,3)8-17-14(20)12(11)19-13/h4-5,7H,6,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: VJGWTLMJPVRAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8143635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5660936
• LogD (pH = 7.4): 1.6118146
• Log P: 1.6269861
• Molar Refractivity: 87.4136 cm^3
• Polarizability: 29.593298 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.66
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1