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

• ChemBase编号: 458913
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12nc(nc(c1cnn2C)NC(CCCC(O)(C)C)C)c1ncccc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccccn1)CCCC(O)(C)C
• InChI: InChI=1S/C19H26N6O/c1-13(8-7-10-19(2,3)26)22-16-14-12-21-25(4)18(14)24-17(23-16)15-9-5-6-11-20-15/h5-6,9,11-13,26H,7-8,10H2,1-4H3,(H,22,23,24)
• InChIKey: RVIDMTZJFLTYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.390486
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.779093
• LogD (pH = 7.4): 2.779143
• Log P: 2.7791438
• 摩尔折射率: 125.1746 cm^3
• 极化性: 39.83111 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: 1.27
• LOG S: -2.87
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7