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

• ChemBase编号: 371330
• 分子式: C16H21FN4OS
• 平均质量: 336.4275432
• 单一同位素质量: 336.14201053
• SMILES: c1(n(c(cn1)CNC(=O)C(c1c(F)cccc1)N(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C16H21FN4OS/c1-20(2)14(12-7-5-6-8-13(12)17)15(22)18-9-11-10-19-16(23-4)21(11)3/h5-8,10,14H,9H2,1-4H3,(H,18,22)
• InChIKey: PDBAYGNMHNCCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.539818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3220276
• LogD (pH = 7.4): 2.1959445
• Log P: 2.226165
• 摩尔折射率: 91.9397 cm^3
• 极化性: 35.009537 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: 1.93
• LOG S: -3.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6