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

• ChemBase编号: 728988
• 分子式: C13H18N8
• 平均质量: 286.33562
• 单一同位素质量: 286.16544262
• SMILES: c12c(c(nc(n1)C)NCCc1n(cnn1)CC)cnn2C
• Canonical SMILES: CCn1cnnc1CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C13H18N8/c1-4-21-8-15-19-11(21)5-6-14-12-10-7-16-20(3)13(10)18-9(2)17-12/h7-8H,4-6H2,1-3H3,(H,14,17,18)
• InChIKey: BMGHEDZUECYPOK-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]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.123558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.070537314
• LogD (pH = 7.4): -0.06946996
• Log P: -0.06945634
• 摩尔折射率: 94.493 cm^3
• 极化性: 29.614948 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.61
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5