(3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 536369
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-13-17-19(25(2)24-13)22-18(14-7-3-4-8-21-14)23-20(17)27-11-15(16(28)12-27)26-9-5-6-10-26/h3-4,7-8,15-16,28H,5-6,9-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: XEDGISMBQQWJDA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2398828
• LogD (pH = 7.4): 0.42997265
• Log P: 2.0047312
• 摩尔折射率: 129.3456 cm^3
• 极化性: 41.660316 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.37
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3