N-tert-butyl-2-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 446224
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)NC(C)(C)C)c1nc(ccc1)C
• Canonical SMILES: O=C(NC(C)(C)C)Cn1cnc(c1c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-15-9-8-12-17(23-15)20-19(16-10-6-5-7-11-16)22-14-25(20)13-18(26)24-21(2,3)4/h5-12,14H,13H2,1-4H3,(H,24,26)
• InChIKey: GKQQEQLKKOTWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[5-(6-methylpyridin-2-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: N-(tert-butyl)-2-[5-(6-methylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.472843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8381577
• LogD (pH = 7.4): 2.925733
• Log P: 2.9269786
• 摩尔折射率: 102.3591 cm^3
• 极化性: 42.250336 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5