4-methyl-2-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 499610
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)C1COCC1
• Canonical SMILES: Cc1nc(CCn2ccnc2C2CCOC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-10-8-12(15(16,17)18)21-13(20-10)2-5-22-6-4-19-14(22)11-3-7-23-9-11/h4,6,8,11H,2-3,5,7,9H2,1H3
• InChIKey: GZGTZWLXWBHXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2573829
• LogD (pH = 7.4): 2.123493
• Log P: 2.2135077
• 摩尔折射率: 78.0261 cm^3
• 极化性: 28.697277 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5