1,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 713060
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12c(c(nc(n1)C)N[C@H]1[C@@H](C1)c1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17N5/c1-10-18-15(13-9-17-21(2)16(13)19-10)20-14-8-12(14)11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,18,19,20)/t12-,14+/m0/s1
• InChIKey: UQWSFHMXYJFYJP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.194916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.29958
• LogD (pH = 7.4): 2.5001972
• Log P: 2.503467
• 摩尔折射率: 94.8155 cm^3
• 极化性: 31.166447 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.05
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3