methyl[1-(pyrimidin-4-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 372645
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc(on1)CN(C(c1ncncc1)C)C)c1sccc1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5OS/c1-10(11-5-6-15-9-16-11)19(2)8-13-17-14(18-20-13)12-4-3-7-21-12/h3-7,9-10H,8H2,1-2H3
• InChIKey: QWCWRKYZXUCJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrimidin-4-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyrimidin-4-yl)ethyl]{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(4-pyrimidinyl)-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9779375
• LogD (pH = 7.4): 2.277166
• Log P: 2.2826934
• 摩尔折射率: 92.0934 cm^3
• 极化性: 31.101748 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5