4-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-ethoxyphenol

• ChemBase编号: 432853
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(ccn1)CCc1nc(cc(n1)C)C)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1nccn1CCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N4O2/c1-4-25-17-12-15(5-6-16(17)24)19-20-8-10-23(19)9-7-18-21-13(2)11-14(3)22-18/h5-6,8,10-12,24H,4,7,9H2,1-3H3
• InChIKey: NSCUDDTXBIBJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-ethoxyphenol
• IUPAC传统名: 4-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]imidazol-2-yl}-2-ethoxyphenol
• 别名: 4-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.619086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1950128
• LogD (pH = 7.4): 2.8109195
• Log P: 2.836435
• 摩尔折射率: 106.8738 cm^3
• 极化性: 37.225727 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.87
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6