1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile

• ChemBase编号: 516759
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H17N7/c1-23-16-14(10-20-23)17(24-7-3-4-12(8-18)11-24)22-15(21-16)13-5-2-6-19-9-13/h2,5-6,9-10,12H,3-4,7,11H2,1H3
• InChIKey: JFVFKKWZHCWXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
• 别名: 1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9651018
• LogD (pH = 7.4): 1.9730881
• Log P: 1.9731911
• 摩尔折射率: 113.1095 cm^3
• 极化性: 34.630318 Å^3
• 极化表面积: 83.52 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: 0.13
• LOG S: -3.21
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 2