N-[2-(2-fluorophenoxy)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 413704
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c12nc(nc(c1cnn2C)NCCOc1c(F)cccc1)c1cnccc1
• Canonical SMILES: Fc1ccccc1OCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H17FN6O/c1-26-19-14(12-23-26)18(24-17(25-19)13-5-4-8-21-11-13)22-9-10-27-16-7-3-2-6-15(16)20/h2-8,11-12H,9-10H2,1H3,(H,22,24,25)
• InChIKey: VRUKLXHECKXQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2-fluorophenoxy)ethyl]-1-methyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -4.31
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 122.4361 cm^3
• 极化性: 38.08311 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.647137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8766186
• LogD (pH = 7.4): 2.8847172
• Log P: 2.8848217