4-[(4-fluorophenyl)sulfanyl]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

• ChemBase编号: 591342
• 分子式: C15H14F4N4OS
• 平均质量: 374.3564728
• 单一同位素质量: 374.08244497
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N4OS/c16-9-1-3-10(4-2-9)25-13-7-12(21-14(20)22-13)23-5-6-24-11(8-23)15(17,18)19/h1-4,7,11H,5-6,8H2,(H2,20,21,22)
• InChIKey: NBCWOPNJYITHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)sulfanyl]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[(4-fluorophenyl)sulfanyl]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• 别名: 4-[(4-fluorophenyl)thio]-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.493984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.298137
• LogD (pH = 7.4): 4.2694607
• Log P: 4.3243685
• 摩尔折射率: 89.5196 cm^3
• 极化性: 31.770096 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.42
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4