5-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 400590
• 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(cc2NCCc1nc[nH]c1)CC
• Canonical SMILES: CCc1cc(NCCc2nc[nH]c2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6/c1-4-12-7-14(17-6-5-13-8-16-9-18-13)21-15(19-12)10(2)11(3)20-21/h7-9,17H,4-6H2,1-3H3,(H,16,18)
• InChIKey: YOGRJXHZVYIJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.448745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7669561
• LogD (pH = 7.4): 1.5442265
• Log P: 1.616227
• 摩尔折射率: 93.8164 cm^3
• 极化性: 30.66646 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 2.3
• LOG S: -3.24
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5