N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 699350
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OCO2)cc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc2c(c1)OCO2)c1ccncc1
• InChI: InChI=1S/C19H16N6O2/c1-25-19-14(10-22-25)18(23-17(24-19)13-4-6-20-7-5-13)21-9-12-2-3-15-16(8-12)27-11-26-15/h2-8,10H,9,11H2,1H3,(H,21,23,24)
• InChIKey: QFIGNXKQGAPQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.524948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5500472
• LogD (pH = 7.4): 2.5521207
• Log P: 2.5521474
• 摩尔折射率: 122.047 cm^3
• 极化性: 38.364883 Å^3
• 极化表面积: 86.98 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4