({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(1,2,4-oxadiazol-3-yl)ethyl]amine

• ChemBase编号: 760194
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12n(ncc1CN(CCc1ncon1)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CCc1ncon1
• InChI: InChI=1S/C14H18N6O/c1-10-6-11(2)20-14(17-10)12(7-16-20)8-19(3)5-4-13-15-9-21-18-13/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: BCCAINOSXXFENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(1,2,4-oxadiazol-3-yl)ethyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(1,2,4-oxadiazol-3-yl)ethyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-2-(1,2,4-oxadiazol-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9469847
• LogD (pH = 7.4): 0.7550321
• Log P: 1.2115479
• 摩尔折射率: 91.4963 cm^3
• 极化性: 29.455183 Å^3
• 极化表面积: 72.35 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: 0.7
• LOG S: -0.88
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5