1-(2-chlorophenyl)-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 749284
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c12nc(nc(c1cnn2C)NCC(c1c(Cl)cccc1)O)c1ccncc1
• Canonical SMILES: OC(c1ccccc1Cl)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H17ClN6O/c1-26-19-14(10-23-26)18(24-17(25-19)12-6-8-21-9-7-12)22-11-16(27)13-4-2-3-5-15(13)20/h2-10,16,27H,11H2,1H3,(H,22,24,25)
• InChIKey: IKNVDHJYHIBCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(2-chlorophenyl)-2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanol
• 别名: 1-(2-chlorophenyl)-2-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 13.888603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7959
• LogD (pH = 7.4): 2.7979755
• Log P: 2.7980022
• 摩尔折射率: 127.0474 cm^3
• 极化性: 40.229782 Å^3
• 极化表面积: 88.75 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: 2
• Log P: 1.49
• LOG S: -3.25
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5