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

• ChemBase编号: 533717
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(C(=O)OCC)CC1)C1CCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-3-27-19(26)25-10-8-14(9-11-25)21-17-15-12-20-24(2)18(15)23-16(22-17)13-6-4-5-7-13/h12-14H,3-11H2,1-2H3,(H,21,22,23)
• InChIKey: LUEFYNXUISOVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.469475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3895223
• LogD (pH = 7.4): 2.3896382
• Log P: 2.3896396
• 摩尔折射率: 115.7334 cm^3
• 极化性: 39.41686 Å^3
• 极化表面积: 85.17 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: 2.22
• LOG S: -5.34
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5