3-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylbenzamide

• ChemBase编号: 671620
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(C(=O)NC)ccc1)C1CCCC1
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-21-20(27)15-9-5-6-13(10-15)11-22-18-16-12-23-26(2)19(16)25-17(24-18)14-7-3-4-8-14/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H,21,27)(H,22,24,25)
• InChIKey: BELPTFZUKMYCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylbenzamide
• IUPAC传统名: 3-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylbenzamide
• 别名: 3-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.805887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8242967
• LogD (pH = 7.4): 2.8244097
• Log P: 2.8244112
• 摩尔折射率: 118.2266 cm^3
• 极化性: 39.595585 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -4.69
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5