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

• ChemBase编号: 504994
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1nc(CCn2ccnc2C2CCOC(C2)(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c1-12-10-14(18(19,20)21)24-15(23-12)4-7-25-8-6-22-16(25)13-5-9-26-17(2,3)11-13/h6,8,10,13H,4-5,7,9,11H2,1-3H3
• InChIKey: LEXCJAWYICWUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0289943
• LogD (pH = 7.4): 2.9188147
• Log P: 3.0532424
• 摩尔折射率: 91.8381 cm^3
• 极化性: 34.137108 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: 2.54
• LOG S: -4.05
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5