(1R,5S)-6-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 372876
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n12c(N3[C@@H]4C[C@H](C3)CCC4)cc(nc1cc(n2)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C15H20N4/c1-10-7-15(19-14(16-10)6-11(2)17-19)18-9-12-4-3-5-13(18)8-12/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: BOPVFXARWQVCIV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6-azabicyclo[3.2.1]octane
• 别名: 7-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.358811
• LogD (pH = 7.4): 2.359185
• Log P: 2.3591897
• 摩尔折射率: 85.7917 cm^3
• 极化性: 28.477549 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.56
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 1