ethyl 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 618229
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(N2CCN(C(=O)OCC)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H22N4O3/c1-3-25-18(24)22-10-8-21(9-11-22)16-12-13(2)19-17(20-16)14-6-4-5-7-15(14)23/h4-7,12,23H,3,8-11H2,1-2H3
• InChIKey: QDKFIHMAQINGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 7.3457713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9464135
• LogD (pH = 7.4): 2.8805006
• Log P: 3.094022
• 摩尔折射率: 106.1414 cm^3
• 极化性: 36.391182 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.35
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4