[(1-benzylpiperidin-4-yl)methyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase编号: 786195
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(cnn1cccn2)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N5/c1-24(17-20-14-23-26-11-5-10-22-21(20)26)15-19-8-12-25(13-9-19)16-18-6-3-2-4-7-18/h2-7,10-11,14,19H,8-9,12-13,15-17H2,1H3
• InChIKey: YCNDRSMTYKPKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• 别名: 1-(1-benzylpiperidin-4-yl)-N-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3238401
• LogD (pH = 7.4): -0.17426948
• Log P: 2.8062494
• 摩尔折射率: 117.198 cm^3
• 极化性: 40.89881 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.76
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 6