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

• ChemBase编号: 418793
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(c(nc(n1)C)NCCc1nc(cs1)C(=O)OCC)cnn2C
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H18N6O2S/c1-4-23-15(22)11-8-24-12(20-11)5-6-16-13-10-7-17-21(3)14(10)19-9(2)18-13/h7-8H,4-6H2,1-3H3,(H,16,18,19)
• InChIKey: RNMYQVKGRNRWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 19.160954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5888665
• LogD (pH = 7.4): 1.5891804
• Log P: 1.5891844
• 摩尔折射率: 103.287 cm^3
• 极化性: 34.1867 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7