2-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 528433
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: c1(c2n(Cc3nc(C(F)(F)F)cc(n3)C)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1Cc1nc(C)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N6/c1-4-12-22-10(3)14(24-12)15-20-5-6-25(15)8-13-21-9(2)7-11(23-13)16(17,18)19/h5-7H,4,8H2,1-3H3,(H,22,24)
• InChIKey: AWBSOMGCLPSACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2'-ethyl-5'-methyl-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.531226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8537312
• LogD (pH = 7.4): 2.588705
• Log P: 2.6135166
• 摩尔折射率: 96.4833 cm^3
• 极化性: 32.02851 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.15
• LOG S: -3.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4