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

• ChemBase编号: 773953
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(non2)cc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc2c(c1)non2)c1ccncc1
• InChI: InChI=1S/C18H14N8O/c1-26-18-13(10-21-26)17(22-16(23-18)12-4-6-19-7-5-12)20-9-11-2-3-14-15(8-11)25-27-24-14/h2-8,10H,9H2,1H3,(H,20,22,23)
• InChIKey: AKUDJIDUPKNJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.525936
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3844903
• LogD (pH = 7.4): 2.386564
• Log P: 2.3865905
• 摩尔折射率: 122.3569 cm^3
• 极化性: 38.542267 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.85
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 4