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

• ChemBase编号: 571527
• 分子式: C15H14F4N4O
• 平均质量: 342.2914728
• 单一同位素质量: 342.11037397
• SMILES: n1c(cc(nc1N)c1cc(C(F)(F)F)cc(c1)F)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N4O/c16-11-6-9(5-10(7-11)15(17,18)19)12-8-13(22-14(20)21-12)23-1-3-24-4-2-23/h5-8H,1-4H2,(H2,20,21,22)
• InChIKey: JSBVCUDCGUGZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.720608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3238425
• LogD (pH = 7.4): 3.3672278
• Log P: 3.4372225
• 摩尔折射率: 82.1396 cm^3
• 极化性: 29.93491 Å^3
• 极化表面积: 64.27 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: 2.47
• LOG S: -3.81
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3