({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 779102
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12n(ncc1CN(Cc1cn(nc1)CC)C)c(cc(n2)C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C16H22N6/c1-5-21-10-14(7-17-21)9-20(4)11-15-8-18-22-13(3)6-12(2)19-16(15)22/h6-8,10H,5,9,11H2,1-4H3
• InChIKey: XGSIAWZVJLYMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)[(1-ethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14662683
• LogD (pH = 7.4): 1.2663378
• Log P: 1.434442
• 摩尔折射率: 110.3221 cm^3
• 极化性: 32.96092 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.51
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5