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

• ChemBase编号: 644322
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NC(CO)CCCC)c1ccncc1
• Canonical SMILES: CCCCC(Nc1nc(nc2c1cnn2C)c1ccncc1)CO
• InChI: InChI=1S/C17H22N6O/c1-3-4-5-13(11-24)20-16-14-10-19-23(2)17(14)22-15(21-16)12-6-8-18-9-7-12/h6-10,13,24H,3-5,11H2,1-2H3,(H,20,21,22)
• InChIKey: VMYWYSHUBLHRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.099654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1893454
• LogD (pH = 7.4): 2.191418
• Log P: 2.1914446
• 摩尔折射率: 116.1046 cm^3
• 极化性: 36.136436 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.17
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7