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

• ChemBase编号: 540927
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(cc(n1)C)C)c1ccncc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H20N8/c1-12-10-13(2)24-16(23-12)6-9-21-18-15-11-22-27(3)19(15)26-17(25-18)14-4-7-20-8-5-14/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,21,25,26)
• InChIKey: WJYFNONAFDYIGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.82583
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9883662
• LogD (pH = 7.4): 2.0019615
• Log P: 2.002137
• 摩尔折射率: 126.3375 cm^3
• 极化性: 39.406494 Å^3
• 极化表面积: 94.3 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: 0.58
• LOG S: -2.32
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5