dimethyl({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}sulfamoyl)amine

• ChemBase编号: 472628
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)N(C)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-13-7-9-14(10-8-13)17-18(15-6-4-5-11-19-15)22-16(21-17)12-20-26(24,25)23(2)3/h4-11,20H,12H2,1-3H3,(H,21,22)
• InChIKey: BUVWIXSYLNUMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.702812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6141
• LogD (pH = 7.4): 1.640255
• Log P: 1.6407952
• 摩尔折射率: 100.7163 cm^3
• 极化性: 42.27931 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4