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

• ChemBase编号: 382936
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-24-14-3-4-15(24)12-26(10-7-14)19-16-11-21-25(2)18(16)22-17(23-19)13-5-8-20-9-6-13/h5-6,8-9,11,14-15H,3-4,7,10,12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XJLDYXIUXMNYBE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: 1-methyl-4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-6-(4-pyridinyl)-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): -1.2739438
• LogD (pH = 7.4): 0.17917982
• Log P: 2.1818907
• 摩尔折射率: 123.6992 cm^3
• 极化性: 39.274006 Å^3
• 极化表面积: 62.97 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: 0.86
• LOG S: -1.47
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2