N-ethyl-N-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 542294
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N4O/c1-3-18(2)10-6-11(17-8-16-10)19-4-5-20-9(7-19)12(13,14)15/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: JVFSEOITSNILQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2956395
• LogD (pH = 7.4): 2.4912205
• Log P: 2.607909
• 摩尔折射率: 71.1499 cm^3
• 极化性: 24.93396 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.04
• LOG S: -3.06
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4