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

• ChemBase编号: 520284
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12nc(nc(c1cnn2C)NC(CCc1occc1)C)c1ccncc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccncc1)CCc1ccco1
• InChI: InChI=1S/C19H20N6O/c1-13(5-6-15-4-3-11-26-15)22-18-16-12-21-25(2)19(16)24-17(23-18)14-7-9-20-10-8-14/h3-4,7-13H,5-6H2,1-2H3,(H,22,23,24)
• InChIKey: PIEWUFQCKXEWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8776367
• LogD (pH = 7.4): 2.8797119
• Log P: 2.8797383
• 摩尔折射率: 122.5998 cm^3
• 极化性: 38.216404 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.45
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6