3-methyl-1-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide

• ChemBase编号: 281000
• 分子式: C13H17IN6O
• 平均质量: 400.21815
• 单一同位素质量: 400.05085719
• SMILES: n1(C(=O)N2CCN(c3ncccn3)CC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCN(CC1)c1ncccn1.[I-]
• InChI: InChI=1S/C13H17N6O.HI/c1-16-5-6-19(11-16)13(20)18-9-7-17(8-10-18)12-14-3-2-4-15-12;/h2-6,11H,7-10H2,1H3;1H/q+1;/p-1
• InChIKey: QUSHNNSKYPSRQU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide
• IUPAC传统名: 1-methyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]imidazol-1-ium iodide
• 别名: 3-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1H-imidazol-3-ium iodide

登记号

• MDL号: MFCD11099742
• PubChem SID: 180666531
• PubChem CID: 43327967

理论计算性质

• Acid pKa: 17.914082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7685409
• LogD (pH = 7.4): -3.766448
• Log P: -3.7664213
• 摩尔折射率: 74.8553 cm^3
• 极化性: 27.801529 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -4.053

产品相关信息

• 纯度: 95%