2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)acetamide

• ChemBase编号: 770146
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC(=O)N)C)CC
• Canonical SMILES: CCc1cc(N(CC(=O)N)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H19N5O/c1-5-10-6-12(17(4)7-11(14)19)18-13(15-10)8(2)9(3)16-18/h6H,5,7H2,1-4H3,(H2,14,19)
• InChIKey: DPXVYUQUSNPLFJ-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}(methyl)amino)acetamide
• IUPAC传统名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)acetamide
• 别名: N~2~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.752303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9977323
• LogD (pH = 7.4): 0.9980418
• Log P: 0.99804574
• 摩尔折射率: 84.2134 cm^3
• 极化性: 27.399954 Å^3
• 极化表面积: 76.52 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.04
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4