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

• ChemBase编号: 385115
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c2n(Cc3nc(cc(n3)C)C)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1Cc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H20N6/c1-5-13-20-12(4)15(21-13)16-17-6-7-22(16)9-14-18-10(2)8-11(3)19-14/h6-8H,5,9H2,1-4H3,(H,20,21)
• InChIKey: FWPCXASGGXAFLP-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}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-4,6-dimethylpyrimidine
• 别名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-2'-ethyl-5'-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): 0.7848666
• LogD (pH = 7.4): 1.523942
• Log P: 1.5488075
• 摩尔折射率: 95.4731 cm^3
• 极化性: 32.680874 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: 1.64
• LOG S: -2.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4