2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]phenol

• ChemBase编号: 781558
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(ncc1CC)C)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1ccccc1O)C
• InChI: InChI=1S/C17H22N4O/c1-3-14-12-18-13(2)19-17(14)21-10-8-20(9-11-21)15-6-4-5-7-16(15)22/h4-7,12,22H,3,8-11H2,1-2H3
• InChIKey: YYQOWQKEMNWIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]phenol
• IUPAC传统名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]phenol
• 别名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.198233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.198246
• LogD (pH = 7.4): 3.8279355
• Log P: 3.8477037
• 摩尔折射率: 90.2605 cm^3
• 极化性: 33.020466 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.76
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3