2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7H,8H-imidazo[1,5-a]pyrazin-2-ium bromide

• ChemBase ID: 82826
• Molecular Formular: C21H20BrN3O2
• Molecular Mass: 426.3064
• Monoisotopic Mass: 425.0738889
• SMILES: [n+]1(cn2cc(c3ccc(cc3)OC)[nH]c(=O)c2c1C)Cc1ccccc1.[Br-]
• Canonical SMILES: COc1ccc(cc1)c1cn2c[n+](c(c2c(=O)[nH]1)C)Cc1ccccc1.[Br-]
• InChI: InChI=1S/C21H19N3O2.BrH/c1-15-20-21(25)22-19(17-8-10-18(26-2)11-9-17)13-24(20)14-23(15)12-16-6-4-3-5-7-16;/h3-11,13-14H,12H2,1-2H3;1H
• InChIKey: JDTCNMUEHQWUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7H,8H-imidazo[1,5-a]pyrazin-2-ium bromide
• IUPAC Traditional name: 2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7H-imidazo[1,5-a]pyrazin-2-ium bromide
• Synonyms: 2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7,8-dihydroimidazo[1,5-a]pyrazin-2-ium bromide

Database IDs

• MDL Number: MFCD00277484
• PubChem SID: 162069945
• PubChem CID: 2779154

CALCULATED PROPERTIES

• Acid pKa: 10.261244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7585984
• LogD (pH = 7.4): -1.759121
• Log P: -1.7585918
• Molar Refractivity: 101.7138 cm^3
• Polarizability: 38.308697 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true