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

• ChemBase编号: 737821
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(N2CCN(Cc3oc(cc3)CC)CC2)nc(cnc1C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H24N4O/c1-4-15-5-6-16(22-15)12-20-7-9-21(10-8-20)17-14(3)18-11-13(2)19-17/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: OUVNNHPOJGLUNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29899496
• LogD (pH = 7.4): 1.6965206
• Log P: 1.8570658
• 摩尔折射率: 88.3966 cm^3
• 极化性: 33.271763 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.88
• LOG S: -2.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4