2-(dimethylamino)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase编号: 491742
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)CN(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CN(CC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C19H20FN5O/c1-25(2)12-17(26)22-11-16-23-18(13-6-5-7-14(20)10-13)19(24-16)15-8-3-4-9-21-15/h3-10H,11-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: MXECSIQZENWCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• 别名: N~1~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 10.909582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34443998
• LogD (pH = 7.4): 1.3200533
• Log P: 1.6752378
• 摩尔折射率: 97.1514 cm^3
• 极化性: 39.74247 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.54
• LOG S: -3.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6