4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,5-dimethylpyrimidine

• ChemBase编号: 533255
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(ncc1C)C)N1CCN(CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C20H26N4O/c1-16-15-21-17(2)22-20(16)24-13-11-23(12-14-24)10-6-8-18-7-4-5-9-19(18)25-3/h4-9,15H,10-14H2,1-3H3/b8-6+
• InChIKey: GMAJUZSLOJPMNM-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,5-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,5-dimethylpyrimidine
• 别名: 4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,5-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1194804
• LogD (pH = 7.4): 3.8192577
• Log P: 3.9478474
• 摩尔折射率: 104.5745 cm^3
• 极化性: 38.84673 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.31
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5