6-ethyl-1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 862749
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12c(c(nc(n1)CC)NCCCc1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N5/c1-3-15-20-16(14-12-19-22(2)17(14)21-15)18-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,18,20,21)
• InChIKey: IUCVHQVWJXFQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.560312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5987692
• LogD (pH = 7.4): 3.598982
• Log P: 3.5989847
• 摩尔折射率: 101.6332 cm^3
• 极化性: 33.744865 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.26
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6