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

• ChemBase编号: 657678
• 分子式: C13H11F3N6
• 平均质量: 308.2618496
• 单一同位素质量: 308.09972904
• SMILES: c1(n(Cc2nc(C(F)(F)F)cc(n2)C)ccn1)c1ncc[nH]1
• Canonical SMILES: Cc1nc(Cn2ccnc2c2[nH]ccn2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N6/c1-8-6-9(13(14,15)16)21-10(20-8)7-22-5-4-19-12(22)11-17-2-3-18-11/h2-6H,7H2,1H3,(H,17,18)
• InChIKey: DIEUKDBXIAXGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.228099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9301746
• LogD (pH = 7.4): 2.0723171
• Log P: 2.0745766
• 摩尔折射率: 92.9121 cm^3
• 极化性: 26.130257 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4