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

• ChemBase编号: 82826
• 分子式: C21H20BrN3O2
• 平均质量: 426.3064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7H,8H-imidazo[1,5-a]pyrazin-2-ium bromide
• IUPAC传统名: 2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7H-imidazo[1,5-a]pyrazin-2-ium bromide
• 别名: 2-benzyl-6-(4-methoxyphenyl)-1-methyl-8-oxo-7,8-dihydroimidazo[1,5-a]pyrazin-2-ium bromide

登记号

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

理论计算性质

• Acid pKa: 10.261244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7585984
• LogD (pH = 7.4): -1.759121
• Log P: -1.7585918
• 摩尔折射率: 101.7138 cm^3
• 极化性: 38.308697 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true