(2R,6S)-2,6-dimethyl-4-[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 598566
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2)C)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C17H20N6O/c1-11-9-23(10-12(2)24-11)17-13-8-19-22(3)16(13)20-15(21-17)14-6-4-5-7-18-14/h4-8,11-12H,9-10H2,1-3H3/t11-,12+
• InChIKey: RRHAXKPQROSJIR-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[1-methyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-methyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.3
• 极化表面积: 68.96 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7004602
• LogD (pH = 7.4): 2.700509
• Log P: 2.7005098
• 摩尔折射率: 113.4424 cm^3
• 极化性: 35.48966 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2