2-{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 364122
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6O/c1-10-7-12(16(17,18)19)24-13(23-10)3-5-25-6-4-20-14(25)11-8-21-15(26-2)22-9-11/h4,6-9H,3,5H2,1-2H3
• InChIKey: ZOMBATHFGSLQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{2-[2-(2-methoxypyrimidin-5-yl)imidazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0749156
• LogD (pH = 7.4): 2.4747388
• Log P: 2.484242
• 摩尔折射率: 97.7648 cm^3
• 极化性: 32.42245 Å^3
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 6