N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 834182
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H24N4OS/c1-11-6-12(2)18-16(7-11)15(13(3)22-18)8-17(24)20-9-14-10-21-19(25-5)23(14)4/h6-7,10,22H,8-9H2,1-5H3,(H,20,24)
• InChIKey: RZFIQQDCIUAFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.514703
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3202753
• LogD (pH = 7.4): 3.4136798
• Log P: 3.415041
• 摩尔折射率: 104.9769 cm^3
• 极化性: 40.632195 Å^3
• 极化表面积: 62.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 62.71 Å^2