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

• ChemBase编号: 339699
• 分子式: C15H13F3N4S
• 平均质量: 338.3507296
• 单一同位素质量: 338.0813021
• SMILES: c1(c2cscc2)n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCn2ccnc2c2ccsc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4S/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/h3-4,6-9H,2,5H2,1H3
• InChIKey: PRUUEZXGCBJOIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.231887
• LogD (pH = 7.4): 3.748864
• Log P: 3.7643955
• 摩尔折射率: 91.7971 cm^3
• 极化性: 30.287846 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.93
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5