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

• ChemBase编号: 795283
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCCCO)CC
• Canonical SMILES: OCCCCCNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H24N4O/c1-4-13-10-14(16-8-6-5-7-9-20)19-15(17-13)11(2)12(3)18-19/h10,16,20H,4-9H2,1-3H3
• InChIKey: ROBUKVJVTQVBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentan-1-ol
• IUPAC传统名: 5-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pentan-1-ol
• 别名: 5-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0232038
• LogD (pH = 7.4): 2.0235243
• Log P: 2.0235283
• 摩尔折射率: 92.4751 cm^3
• 极化性: 30.475958 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.52
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 7