2-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethoxy]ethan-1-ol

• ChemBase编号: 461811
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCOCCO
• Canonical SMILES: OCCOCCNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-13-14(2)21-22-17(19-8-10-24-11-9-23)12-16(20-18(13)22)15-6-4-3-5-7-15/h3-7,12,19,23H,8-11H2,1-2H3
• InChIKey: CLSSILLBDHEVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethoxy]ethanol
• 别名: 2-{2-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1555579
• LogD (pH = 7.4): 2.155828
• Log P: 2.1558316
• 摩尔折射率: 104.9534 cm^3
• 极化性: 36.672913 Å^3
• 极化表面积: 71.68 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 7