2-{4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 357842
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(n(cnc1)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cn1cncc1CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C13H18N6/c1-17-11-15-8-12(17)10-18-4-6-19(7-5-18)13-9-14-2-3-16-13/h2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: WQFVYEXJNTZMDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1919149
• LogD (pH = 7.4): -0.25330764
• Log P: -0.1627978
• 摩尔折射率: 74.878 cm^3
• 极化性: 27.849705 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -0.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3