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

• ChemBase编号: 680848
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12n(ncc1CN(C(Cc1nccnc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C(Cc1nccnc1)C)C
• InChI: InChI=1S/C17H22N6/c1-12-7-14(3)23-17(21-12)15(9-20-23)11-22(4)13(2)8-16-10-18-5-6-19-16/h5-7,9-10,13H,8,11H2,1-4H3
• InChIKey: WNOGMWAXDYNBPM-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)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.95
• LOG S: -1.27
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.6978045
• LogD (pH = 7.4): 0.07630247
• Log P: 0.9494888
• 摩尔折射率: 100.9523 cm^3
• 极化性: 34.367172 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0