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

• ChemBase编号: 491147
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(c(cc1)O)OC)CC
• Canonical SMILES: CCc1cc(NCc2ccc(c(c2)OC)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H22N4O2/c1-5-14-9-17(22-18(20-14)11(2)12(3)21-22)19-10-13-6-7-15(23)16(8-13)24-4/h6-9,19,23H,5,10H2,1-4H3
• InChIKey: QLBKBVAZBULSCL-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]-2-methoxyphenol
• IUPAC传统名: 4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2-methoxyphenol
• 别名: 4-{[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.928735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9546397
• LogD (pH = 7.4): 2.9536967
• Log P: 2.9549758
• 摩尔折射率: 105.1285 cm^3
• 极化性: 35.20633 Å^3
• 极化表面积: 71.68 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.21
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 5