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

• ChemBase编号: 737139
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12n(ncc1CN(Cc1c(cncc1)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1ccncc1C
• InChI: InChI=1S/C17H21N5/c1-12-8-18-6-5-15(12)10-21(4)11-16-9-19-22-14(3)7-13(2)20-17(16)22/h5-9H,10-11H2,1-4H3
• InChIKey: ZEPUFJXBQWANJZ-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)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.043750335
• LogD (pH = 7.4): 1.5949024
• Log P: 1.9455229
• 摩尔折射率: 99.5544 cm^3
• 极化性: 33.42085 Å^3
• 极化表面积: 46.32 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.2
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4