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

• ChemBase编号: 397808
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12nc(nc(c1cnn2C)NCCCC(=O)OCC)c1ccncc1
• Canonical SMILES: CCOC(=O)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-3-25-14(24)5-4-8-19-16-13-11-20-23(2)17(13)22-15(21-16)12-6-9-18-10-7-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,19,21,22)
• InChIKey: OYNMSISBCUQMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.283653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5620301
• LogD (pH = 7.4): 1.5641085
• Log P: 1.5641351
• 摩尔折射率: 116.7242 cm^3
• 极化性: 36.287567 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.32
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8