5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 762940
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c12c(nc(nc1N(Cc1cnc(nc1)NC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H24N8/c1-19-18-20-8-12(9-21-18)11-25(2)16-14-10-22-26(3)17(14)24-15(23-16)13-6-4-5-7-13/h8-10,13H,4-7,11H2,1-3H3,(H,19,20,21)
• InChIKey: DSUOACLDORZRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.602893
• LogD (pH = 7.4): 2.666121
• Log P: 2.6669872
• 摩尔折射率: 115.2904 cm^3
• 极化性: 37.96026 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.4
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5