N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 317403
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1CC)C)c1ccncc1
• Canonical SMILES: CCn1ncnc1C(Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H19N9/c1-4-26-16(19-10-21-26)11(2)22-15-13-9-20-25(3)17(13)24-14(23-15)12-5-7-18-8-6-12/h5-11H,4H2,1-3H3,(H,22,23,24)
• InChIKey: JMEMSHYRTIDIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.22658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5202864
• LogD (pH = 7.4): 1.5223935
• Log P: 1.5224204
• 摩尔折射率: 132.9271 cm^3
• 极化性: 37.275455 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.65
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5