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

• ChemBase编号: 655452
• 分子式: C18H14F2N6
• 平均质量: 352.3407664
• 单一同位素质量: 352.12480092
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(c(cc1)F)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1F)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H14F2N6/c1-26-18-13(10-23-26)17(22-9-11-2-3-14(19)15(20)8-11)24-16(25-18)12-4-6-21-7-5-12/h2-8,10H,9H2,1H3,(H,22,24,25)
• InChIKey: FPNFBDZPCMPNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.524422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.15689
• LogD (pH = 7.4): 3.1589634
• Log P: 3.15899
• 摩尔折射率: 116.7129 cm^3
• 极化性: 35.235035 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.12
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4