3-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 627954
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C17H26N6/c1-5-16-20-13(3)15(21-16)11-22-6-8-23(9-7-22)17-14(4)18-10-12(2)19-17/h10H,5-9,11H2,1-4H3,(H,20,21)
• InChIKey: RXONYCCHXNEMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2003613
• LogD (pH = 7.4): 0.6455077
• Log P: 0.83123726
• 摩尔折射率: 92.8234 cm^3
• 极化性: 34.986755 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.72
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4