2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 471817
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(=O)N1CCNCC1)CC
• Canonical SMILES: CCc1cc(NCC(=O)N2CCNCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-9-14(22-16(19-13)11(2)12(3)20-22)18-10-15(23)21-7-5-17-6-8-21/h9,17-18H,4-8,10H2,1-3H3
• InChIKey: POCUVEWQNUYVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(piperazin-1-yl)ethanone
• 别名: 5-ethyl-2,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 18.627237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0009484
• LogD (pH = 7.4): -0.28659195
• Log P: 0.2742038
• 摩尔折射率: 100.5274 cm^3
• 极化性: 33.717545 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.61
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4