ethyl 4-{[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 703142
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(C(=O)OCC)CC1)c1ncccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-3-28-19(27)26-10-7-13(8-11-26)22-16-14-12-21-25(2)18(14)24-17(23-16)15-6-4-5-9-20-15/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,22,23,24)
• InChIKey: AUOYKTCWOHGOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-methyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-methyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.045607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.830599
• LogD (pH = 7.4): 1.830649
• Log P: 1.8306497
• 摩尔折射率: 127.39 cm^3
• 极化性: 40.39337 Å^3
• 极化表面积: 98.06 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: 0.52
• LOG S: -2.42
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5