4-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1,3-diol

• ChemBase编号: 534755
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-13-14(2)24-25-20(22-12-16-8-9-17(26)10-19(16)27)11-18(23-21(13)25)15-6-4-3-5-7-15/h3-11,22,26-27H,12H2,1-2H3
• InChIKey: XEBHPEYSCAQURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1,3-diol
• IUPAC传统名: 4-[({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1,3-diol
• 别名: 4-{[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,3-benzenediol

理论计算性质

JChem

• Acid pKa: 9.072223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.009863
• LogD (pH = 7.4): 4.001159
• Log P: 4.0102515
• 摩尔折射率: 116.192 cm^3
• 极化性: 40.644382 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.48
• LOG S: -4.22
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 4