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

• ChemBase编号: 412387
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(nc(c1)O)C)c1cnccc1
• Canonical SMILES: Oc1cc(CCNc2nc(nc3c2cnn3C)c2cccnc2)nc(n1)C
• InChI: InChI=1S/C18H18N8O/c1-11-22-13(8-15(27)23-11)5-7-20-17-14-10-21-26(2)18(14)25-16(24-17)12-4-3-6-19-9-12/h3-4,6,8-10H,5,7H2,1-2H3,(H,20,24,25)(H,22,23,27)
• InChIKey: AVUSTSRDMUWJOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.700755
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.140085
• LogD (pH = 7.4): 2.1482263
• Log P: 2.1483335
• 摩尔折射率: 124.0404 cm^3
• 极化性: 38.25766 Å^3
• 极化表面积: 114.53 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: 7
• 质子供体: 2
• Log P: -0.85
• LOG S: -3.47
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5