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

• ChemBase编号: 439151
• 分子式: C15H15F3N6
• 平均质量: 336.3150096
• 单一同位素质量: 336.13102917
• SMILES: c1(c2n(ccn2)CCc2nc(C(F)(F)F)cc(n2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1nc(CCn2ccnc2c2[nH]cnc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N6/c1-9-7-11(15(16,17)18)23-12(22-9)3-5-24-6-4-19-14(24)13-10(2)20-8-21-13/h4,6-8H,3,5H2,1-2H3,(H,20,21)
• InChIKey: YWNIMUUILGJXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.319641
• LogD (pH = 7.4): 1.9029171
• Log P: 1.9174607
• 摩尔折射率: 92.1151 cm^3
• 极化性: 30.214125 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: 1.99
• LOG S: -3.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5