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

• ChemBase编号: 657683
• 分子式: C17H17F3N6
• 平均质量: 362.3522896
• 单一同位素质量: 362.14667923
• SMILES: c1(n(Cc2nc(C(F)(F)F)cc(n2)C)ccn1)c1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)c1nccn1Cc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c1-3-4-14-22-8-12(9-23-14)16-21-5-6-26(16)10-15-24-11(2)7-13(25-15)17(18,19)20/h5-9H,3-4,10H2,1-2H3
• InChIKey: WJNIMNYOIIMQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[2-(2-propylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-{[2-(2-propylpyrimidin-5-yl)imidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{[2-(2-propylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.122199
• LogD (pH = 7.4): 3.483774
• Log P: 3.4917932
• 摩尔折射率: 100.5085 cm^3
• 极化性: 33.48927 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.67
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6