5-ethyl-N,2,3-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 767731
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCc1cn(nc1)C)C)CC
• Canonical SMILES: CCc1cc(N(CCc2cnn(c2)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-6-15-9-16(23-17(19-15)12(2)13(3)20-23)21(4)8-7-14-10-18-22(5)11-14/h9-11H,6-8H2,1-5H3
• InChIKey: MUENMLUNKBPHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2,3-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N,2,3-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N,2,3-trimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7675605
• LogD (pH = 7.4): 2.767994
• Log P: 2.7679994
• 摩尔折射率: 114.5776 cm^3
• 极化性: 34.257866 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.94
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5