4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 682674
• 分子式: C16H17F4N5
• 平均质量: 355.3332928
• 单一同位素质量: 355.14200845
• SMILES: n1c(cc(nc1N)c1cc(C(F)(F)F)cc(c1)F)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F4N5/c1-24-2-4-25(5-3-24)14-9-13(22-15(21)23-14)10-6-11(16(18,19)20)8-12(17)7-10/h6-9H,2-5H2,1H3,(H2,21,22,23)
• InChIKey: BLIIHUSLYNPJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.723543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5931275
• LogD (pH = 7.4): 3.0712023
• Log P: 3.5028427
• 摩尔折射率: 89.1152 cm^3
• 极化性: 32.51372 Å^3
• 极化表面积: 58.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.27
• 极化表面积: 58.28 Å^2