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

• ChemBase编号: 441082
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c12nc(nc(c1cnn2C)NCc1occc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccco1)c1ccncc1
• InChI: InChI=1S/C16H14N6O/c1-22-16-13(10-19-22)15(18-9-12-3-2-8-23-12)20-14(21-16)11-4-6-17-7-5-11/h2-8,10H,9H2,1H3,(H,18,20,21)
• InChIKey: FJSWIDYJBDTQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.243975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9185466
• LogD (pH = 7.4): 1.9206182
• Log P: 1.9206446
• 摩尔折射率: 108.671 cm^3
• 极化性: 32.765038 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.96
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4