{4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol

• ChemBase编号: 699510
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ccc(cc1)CO)CC
• Canonical SMILES: OCc1ccc(cc1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H22N4O/c1-4-16-9-17(22-18(20-16)12(2)13(3)21-22)19-10-14-5-7-15(11-23)8-6-14/h5-9,19,23H,4,10-11H2,1-3H3
• InChIKey: OWFNEHQNFCUSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol
• IUPAC传统名: {4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}methanol
• 别名: (4-{[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.004886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6485426
• LogD (pH = 7.4): 2.6488585
• Log P: 2.6488626
• 摩尔折射率: 103.5003 cm^3
• 极化性: 34.53487 Å^3
• 极化表面积: 62.45 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: 2.93
• LOG S: -3.97
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5