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

• ChemBase编号: 732619
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12nc(nc(c1cnn2C)NCCc1n(cnn1)CC)c1ccncc1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H19N9/c1-3-26-11-20-24-14(26)6-9-19-16-13-10-21-25(2)17(13)23-15(22-16)12-4-7-18-8-5-12/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,19,22,23)
• InChIKey: BGCROZRCUOPNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.838915
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.537244
• LogD (pH = 7.4): 0.5400799
• Log P: 0.54011613
• 摩尔折射率: 123.1228 cm^3
• 极化性: 37.208954 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.74
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6