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

• ChemBase编号: 555677
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCn1nccc1)CC
• Canonical SMILES: CCc1cc(NCCn2cccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6/c1-4-13-10-14(16-7-9-20-8-5-6-17-20)21-15(18-13)11(2)12(3)19-21/h5-6,8,10,16H,4,7,9H2,1-3H3
• InChIKey: BCQUCWLXSLDIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[2-(1H-pyrazol-1-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: 1
• LogD (pH = 5.5): 1.9208665
• LogD (pH = 7.4): 1.9213146
• Log P: 1.9213203
• 摩尔折射率: 105.0642 cm^3
• 极化性: 30.656761 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 2.53
• LOG S: -3.44
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5