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

• ChemBase编号: 566828
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1c(O)cccc1)C)CC
• Canonical SMILES: CCc1cc(NC(c2ccccc2O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H22N4O/c1-5-14-10-17(22-18(20-14)11(2)12(3)21-22)19-13(4)15-8-6-7-9-16(15)23/h6-10,13,19,23H,5H2,1-4H3
• InChIKey: IQKFFUDUTCOVKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.202384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5288177
• LogD (pH = 7.4): 3.5224679
• Log P: 3.5292222
• 摩尔折射率: 103.0841 cm^3
• 极化性: 34.5251 Å^3

Provided by Chembridge

• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.07