2-{4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrimidin-5-ol trihydrochloride

• ChemBase编号: 797966
• 分子式: C18H23Cl3N6O
• 平均质量: 445.77382
• 单一同位素质量: 444.09989243
• SMILES: Cl.Cl.Cl.c1(cnc(nc1)N1CCN(CC1)Cc1[nH]c(nc1)c1ccccc1)O
• Canonical SMILES: Oc1cnc(nc1)N1CCN(CC1)Cc1cnc([nH]1)c1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C18H20N6O.3ClH/c25-16-11-20-18(21-12-16)24-8-6-23(7-9-24)13-15-10-19-17(22-15)14-4-2-1-3-5-14;;;/h1-5,10-12,25H,6-9,13H2,(H,19,22);3*1H
• InChIKey: RKHQDFZSBQGWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrimidin-5-ol trihydrochloride
• IUPAC传统名: 2-{4-[(2-phenyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}pyrimidin-5-ol trihydrochloride
• 别名: 2-{4-[(2-Phenyl-1H-imidazol-5-yl)methyl]piperazine-1-yl}pyrimidin-5-ol trihydrochloride

登记号

• CAS号: 179333-23-4

理论计算性质

• Acid pKa: 9.392846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.65462416
• LogD (pH = 7.4): 1.8497239
• Log P: 1.930894
• 摩尔折射率: 107.6744 cm^3
• 极化性: 36.95999 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%