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

• ChemBase编号: 724233
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c12n(ncc1CN(Cc1nccnc1)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1nccnc1
• InChI: InChI=1S/C15H18N6/c1-11-6-12(2)21-15(19-11)13(7-18-21)9-20(3)10-14-8-16-4-5-17-14/h4-8H,9-10H2,1-3H3
• InChIKey: BRTSLVAYRIKBSD-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)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27469078
• LogD (pH = 7.4): 0.28126428
• Log P: 0.29590103
• 摩尔折射率: 91.8341 cm^3
• 极化性: 30.758532 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.56
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4