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

• ChemBase编号: 687811
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)CN(C)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CN(CC(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)C
• InChI: InChI=1S/C20H23N5O/c1-14-7-9-15(10-8-14)19-20(16-6-4-5-11-21-16)24-17(23-19)12-22-18(26)13-25(2)3/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: XRXYNLSXUUHGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.083368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.025739063
• LogD (pH = 7.4): 1.6908119
• Log P: 2.0459573
• 摩尔折射率: 101.9762 cm^3
• 极化性: 41.918404 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: 2.98
• LOG S: -4.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6