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

• ChemBase编号: 745360
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c12nc(nc(c1cnn2C)NCCc1cc(F)ccc1)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H17FN6/c1-26-19-16(12-23-26)18(22-10-5-13-3-2-4-15(20)11-13)24-17(25-19)14-6-8-21-9-7-14/h2-4,6-9,11-12H,5,10H2,1H3,(H,22,24,25)
• InChIKey: DUDLJSTWSSYWIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.031801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2842143
• LogD (pH = 7.4): 3.2862923
• Log P: 3.2863188
• 摩尔折射率: 121.2515 cm^3
• 极化性: 37.31798 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.6
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5