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

• ChemBase编号: 734994
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(CC(=O)OCC)C)c(nn2C)C
• Canonical SMILES: CCOC(=O)CC(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H22N6O2/c1-5-26-14(25)10-11(2)20-17-15-12(3)23-24(4)18(15)22-16(21-17)13-6-8-19-9-7-13/h6-9,11H,5,10H2,1-4H3,(H,20,21,22)
• InChIKey: CLVXGLSHFQZHOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8989645
• LogD (pH = 7.4): 1.9010314
• Log P: 1.9010578
• 摩尔折射率: 120.9795 cm^3
• 极化性: 38.04694 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: 1.23
• LOG S: -2.83
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7