(1R,6S)-3-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 566106
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12c(n(nc2C)C)ncnc1N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H22N6/c1-10-13-14(20(3)18-10)16-9-17-15(13)21-7-6-11-4-5-12(8-21)19(11)2/h9,11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: PUBIJTWLQBEUHE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: 1,3-dimethyl-4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.28349
• LogD (pH = 7.4): -0.65403116
• Log P: 1.1302179
• 摩尔折射率: 95.0365 cm^3
• 极化性: 31.652506 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.08
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 1