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

• ChemBase编号: 325793
• 分子式: C20H17F3N6
• 平均质量: 398.3843896
• 单一同位素质量: 398.14667923
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: Cc1nc(CCn2ccnc2c2ccc(cc2)n2ccnc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N6/c1-14-12-17(20(21,22)23)27-18(26-14)6-9-28-11-8-25-19(28)15-2-4-16(5-3-15)29-10-7-24-13-29/h2-5,7-8,10-13H,6,9H2,1H3
• InChIKey: USOYMDAEVFXSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4623437
• LogD (pH = 7.4): 3.6634147
• Log P: 3.7282681
• 摩尔折射率: 122.6397 cm^3
• 极化性: 38.566357 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.44
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6