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

• ChemBase编号: 538345
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12n(ncc1CN(Cc1nc(on1)C)C(C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(C)C)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C16H22N6O/c1-10(2)21(9-15-19-13(5)23-20-15)8-14-7-17-22-12(4)6-11(3)18-16(14)22/h6-7,10H,8-9H2,1-5H3
• InChIKey: BQXDGUQBYBGUCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7010281
• LogD (pH = 7.4): 2.0130506
• Log P: 2.0189123
• 摩尔折射率: 100.405 cm^3
• 极化性: 33.12464 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: 2.03
• LOG S: -2.22
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5