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

• ChemBase编号: 378536
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(nc1N(CC1(CO)CCC1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: OCC1(CCC1)CN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C18H22N6O/c1-23(11-18(12-25)6-3-7-18)16-14-10-20-24(2)17(14)22-15(21-16)13-4-8-19-9-5-13/h4-5,8-10,25H,3,6-7,11-12H2,1-2H3
• InChIKey: USOLYOMGNREISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1078844
• LogD (pH = 7.4): 2.1318982
• Log P: 2.1322124
• 摩尔折射率: 118.6181 cm^3
• 极化性: 37.249146 Å^3
• 极化表面积: 79.96 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: 0.85
• LOG S: -2.39
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5