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

• ChemBase编号: 447730
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(on1)CN(Cc1ncc(cc1)CC)C)c1nccnc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)c1cnccn1)C
• InChI: InChI=1S/C16H18N6O/c1-3-12-4-5-13(19-8-12)10-22(2)11-15-20-16(21-23-15)14-9-17-6-7-18-14/h4-9H,3,10-11H2,1-2H3
• InChIKey: JDTUMNVACDSJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3307855
• LogD (pH = 7.4): 1.7297469
• Log P: 1.738152
• 摩尔折射率: 96.8448 cm^3
• 极化性: 33.292202 Å^3
• 极化表面积: 80.83 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: 0.56
• LOG S: -1.26
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5