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

• ChemBase编号: 502015
• 分子式: C16H15F3N4S
• 平均质量: 352.3773096
• 单一同位素质量: 352.09695216
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCn2ccnc2c2sccc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4S/c1-10-4-8-24-14(10)15-20-5-7-23(15)6-3-13-21-11(2)9-12(22-13)16(17,18)19/h4-5,7-9H,3,6H2,1-2H3
• InChIKey: VBTHDOUCTDROLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{2-[2-(3-methyl-2-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): 3.885265
• LogD (pH = 7.4): 4.161055
• Log P: 4.1663322
• 摩尔折射率: 96.6224 cm^3
• 极化性: 32.0333 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: 3.04
• LOG S: -4.37
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5