1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile

• ChemBase编号: 566542
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C#N)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)C#N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H21N5/c1-4-14-8-15(20-7-5-6-13(9-17)10-20)21-16(18-14)11(2)12(3)19-21/h8,13H,4-7,10H2,1-3H3
• InChIKey: XOJLVENGLJRNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carbonitrile
• 别名: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile

理论计算性质

JChem

• 极化性: 30.806757 Å^3
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6137507
• LogD (pH = 7.4): 2.6139693
• Log P: 2.613972
• 摩尔折射率: 93.5138 cm^3

Provided by Chembridge

• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.35