2-chloro-4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 831573
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2cc(c(c(c2)OC)O)Cl)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1cc(Cl)c(c(c1)OC)O)C
• InChI: InChI=1S/C19H25ClN4O2/c1-4-15-11-21-13(2)22-19(15)24-7-5-23(6-8-24)12-14-9-16(20)18(25)17(10-14)26-3/h9-11,25H,4-8,12H2,1-3H3
• InChIKey: ZPMAPYXTYZLOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.482709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.502353
• LogD (pH = 7.4): 3.8587894
• Log P: 3.9453843
• 摩尔折射率: 105.6426 cm^3
• 极化性: 39.666786 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.43
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5