ethyl(2-methylprop-2-en-1-yl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 473581
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc(on1)CN(CC(=C)C)CC)c1nccnc1
• Canonical SMILES: CCN(Cc1onc(n1)c1cnccn1)CC(=C)C
• InChI: InChI=1S/C13H17N5O/c1-4-18(8-10(2)3)9-12-16-13(17-19-12)11-7-14-5-6-15-11/h5-7H,2,4,8-9H2,1,3H3
• InChIKey: JPGUZYCWNWRWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(2-methylprop-2-en-1-yl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(2-methylprop-2-en-1-yl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-ethyl-2-methyl-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33972284
• LogD (pH = 7.4): 1.2185445
• Log P: 1.4822409
• 摩尔折射率: 83.4624 cm^3
• 极化性: 28.116623 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.45
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5