2-{1,3-dimethyl-4-[3-(piperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine

• ChemBase编号: 838589
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1CC(C1)N1CCCCC1
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C20H25N7/c1-14-17-19(25(2)24-14)22-18(16-8-4-5-9-21-16)23-20(17)27-12-15(13-27)26-10-6-3-7-11-26/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3
• InChIKey: CUGXYBSNJICWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-4-[3-(piperidin-1-yl)azetidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• IUPAC传统名: 2-{1,3-dimethyl-4-[3-(piperidin-1-yl)azetidin-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl}pyridine
• 别名: 1,3-dimethyl-4-(3-piperidin-1-ylazetidin-1-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): 0.35464704
• LogD (pH = 7.4): 2.1464062
• Log P: 3.056205
• 摩尔折射率: 127.9841 cm^3
• 极化性: 41.046177 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3