4-(4-methylpiperazin-1-yl)-6-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine

• ChemBase编号: 514509
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: n1c(cc(nc1N)c1c(OC(F)(F)F)cccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-23-6-8-24(9-7-23)14-10-12(21-15(20)22-14)11-4-2-3-5-13(11)25-16(17,18)19/h2-5,10H,6-9H2,1H3,(H2,20,21,22)
• InChIKey: PDBKDADSUSMKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[2-(trifluoromethoxy)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.664194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4581944
• LogD (pH = 7.4): 3.5258813
• Log P: 3.9134037
• 摩尔折射率: 85.9954 cm^3
• 极化性: 33.49116 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.14
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4