5-fluoro-N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 474957
• 分子式: C10H12F4N4O
• 平均质量: 280.2220928
• 单一同位素质量: 280.0947239
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H12F4N4O/c1-15-8-6(11)4-16-9(17-8)18-2-3-19-7(5-18)10(12,13)14/h4,7H,2-3,5H2,1H3,(H,15,16,17)
• InChIKey: YZRCIFRJNOTMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: 5-fluoro-N-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.687136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6963316
• LogD (pH = 7.4): 1.8406466
• Log P: 1.8428658
• 摩尔折射率: 62.0154 cm^3
• 极化性: 21.250292 Å^3
• 极化表面积: 50.28 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: 2.91
• LOG S: -3.73
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3