2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-3-methylpyrazine

• ChemBase编号: 762042
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(N2CCN(Cc3cnc(cc3)OCC)CC2)nccnc1C
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C17H23N5O/c1-3-23-16-5-4-15(12-20-16)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: OUVOOKNEDZVWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-3-methylpyrazine
• IUPAC传统名: 2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-3-methylpyrazine
• 别名: 2-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35180408
• LogD (pH = 7.4): 1.4498928
• Log P: 1.519287
• 摩尔折射率: 91.1089 cm^3
• 极化性: 34.500553 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.1
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5