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

• ChemBase编号: 458991
• 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)c1cnccc1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N9/c1-3-26-11-20-24-14(26)6-8-19-16-13-10-21-25(2)17(13)23-15(22-16)12-5-4-7-18-9-12/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,19,22,23)
• InChIKey: NQCWKUHOVLTWTO-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-3-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-3-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-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.796953
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.53114456
• LogD (pH = 7.4): 0.540002
• Log P: 0.54011613
• 摩尔折射率: 123.1228 cm^3
• 极化性: 37.210945 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: -0.18
• LOG S: -2.97
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6