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

• ChemBase编号: 561228
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(c(cn1)CNC(=O)C(c1c(C)cccc1)N(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C17H24N4OS/c1-12-8-6-7-9-14(12)15(20(2)3)16(22)18-10-13-11-19-17(23-5)21(13)4/h6-9,11,15H,10H2,1-5H3,(H,18,22)
• InChIKey: MXOVVJMLXYWEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.735083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60332274
• LogD (pH = 7.4): 2.292493
• Log P: 2.5968845
• 摩尔折射率: 96.7645 cm^3
• 极化性: 37.10402 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6