2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-3-methylpyrazine

• ChemBase编号: 472252
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(N2CCN(Cc3ncc(cc3)CC)CC2)nccnc1C
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C17H23N5/c1-3-15-4-5-16(20-12-15)13-21-8-10-22(11-9-21)17-14(2)18-6-7-19-17/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: WULYDKUVAXGLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-3-methylpyrazine
• IUPAC传统名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-3-methylpyrazine
• 别名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0254706
• LogD (pH = 7.4): 1.7411542
• Log P: 1.7651547
• 摩尔折射率: 88.7036 cm^3
• 极化性: 33.746765 Å^3
• 极化表面积: 45.15 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: 1.77
• LOG S: -0.57
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4