(1R,6S)-3-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 582042
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c12c(c(nc(n1)c1ncccc1)N1C[C@@H]3N([C@H](CC1)CC3)C)c(nn2C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H25N7/c1-13-17-19(26(3)24-13)22-18(16-6-4-5-10-21-16)23-20(17)27-11-9-14-7-8-15(12-27)25(14)2/h4-6,10,14-15H,7-9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: ZOQRYDNWPCHDDZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[1,3-dimethyl-6-(pyridin-2-yl)-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-dimethyl-6-(pyridin-2-yl)pyrazolo[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]-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): -0.68070596
• LogD (pH = 7.4): 0.77664596
• Log P: 2.7697318
• 摩尔折射率: 127.9187 cm^3
• 极化性: 41.046185 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: 1.5
• LOG S: -3.27
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2