1-methyl-N-[(3-methylpyridin-2-yl)methyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 756383
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12nc(nc(c1cnn2C)NCc1ncccc1C)C(C)C
• Canonical SMILES: Cc1cccnc1CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H20N6/c1-10(2)14-20-15(12-8-19-22(4)16(12)21-14)18-9-13-11(3)6-5-7-17-13/h5-8,10H,9H2,1-4H3,(H,18,20,21)
• InChIKey: KDQKVLWWXKCWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.674206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.856035
• LogD (pH = 7.4): 2.8661275
• Log P: 2.866258
• 摩尔折射率: 99.2138 cm^3
• 极化性: 32.8342 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: 1.69
• LOG S: -1.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4