3-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride

• ChemBase编号: 246580
• 分子式: C11H19Cl2N3O2
• 平均质量: 296.19346
• 单一同位素质量: 295.08543222
• SMILES: c12n(ccn1)CCN(CC(C(=O)O)(C)C)C2.Cl.Cl
• Canonical SMILES: OC(=O)C(CN1CCn2c(C1)ncc2)(C)C.Cl.Cl
• InChI: InChI=1S/C11H17N3O2.2ClH/c1-11(2,10(15)16)8-13-5-6-14-4-3-12-9(14)7-13;;/h3-4H,5-8H2,1-2H3,(H,15,16);2*1H
• InChIKey: YRCMDIZCBFABHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride
• 别名: 3-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}-2,2-dimethylpropanoic acid dihydrochloride

登记号

• PubChem SID: 164302490
• PubChem CID: 71758028

理论计算性质

• Acid pKa: 3.175423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5069896
• LogD (pH = 7.4): -1.8844944
• Log P: -1.5266404
• 摩尔折射率: 59.6697 cm^3
• 极化性: 23.12696 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 193 - 195°C
• 疏水性(logP): -1.967

产品相关信息

• 纯度: 95%