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

• ChemBase编号: 709025
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(nc(c1)O)C)C1CCCC1
• Canonical SMILES: Oc1cc(CNc2nc(nc3c2cnn3C)C2CCCC2)nc(n1)C
• InChI: InChI=1S/C17H21N7O/c1-10-20-12(7-14(25)21-10)8-18-16-13-9-19-24(2)17(13)23-15(22-16)11-5-3-4-6-11/h7,9,11H,3-6,8H2,1-2H3,(H,18,22,23)(H,20,21,25)
• InChIKey: GQWFHPZXZDLLBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.959406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9035437
• LogD (pH = 7.4): 2.9036431
• Log P: 2.9036562
• 摩尔折射率: 107.3124 cm^3
• 极化性: 35.523533 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -4.12
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4