2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 501706
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(onc1CCOC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H20N6O2/c1-21-10-3-12-17-13(22-18-12)11-19-6-8-20(9-7-19)14-15-4-2-5-16-14/h2,4-5H,3,6-11H2,1H3
• InChIKey: XFMJOOUPPGRESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.53290355
• LogD (pH = 7.4): 0.8366097
• Log P: 0.84225106
• 摩尔折射率: 83.4799 cm^3
• 极化性: 30.585705 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.27
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6