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

• ChemBase编号: 749854
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-11-9-24(10-12(2)25-11)18-15-13(3)22-23(4)17(15)20-16(21-18)14-7-5-6-8-19-14/h5-8,11-12H,9-10H2,1-4H3/t11-,12+
• InChIKey: HGNVJFIBQBFVPI-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9011056
• LogD (pH = 7.4): 2.9012358
• Log P: 2.9012375
• 摩尔折射率: 118.0339 cm^3
• 极化性: 37.25121 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.79
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2