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

• ChemBase编号: 538569
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12n(ncc1CN(CC1CN(c3ccccc3)CC1)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-16-11-17(2)26-21(23-16)19(12-22-26)15-24(3)13-18-9-10-25(14-18)20-7-5-4-6-8-20/h4-8,11-12,18H,9-10,13-15H2,1-3H3
• InChIKey: RXRVKBIMDJCLQG-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-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.020267894
• LogD (pH = 7.4): 1.7326999
• Log P: 2.900816
• 摩尔折射率: 118.1253 cm^3
• 极化性: 40.34682 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.13
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5