({3-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]phenyl}sulfamoyl)dimethylamine

• ChemBase编号: 401413
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: S(=O)(=O)(Nc1cc(n2c(c3nc(ncc3)CC)ncc2)ccc1)N(C)C
• Canonical SMILES: CCc1nccc(n1)c1nccn1c1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N6O2S/c1-4-16-18-9-8-15(20-16)17-19-10-11-23(17)14-7-5-6-13(12-14)21-26(24,25)22(2)3/h5-12,21H,4H2,1-3H3
• InChIKey: ANXDHABWLDWFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]phenyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({3-[2-(2-ethylpyrimidin-4-yl)imidazol-1-yl]phenyl}sulfamoyl)dimethylamine
• 别名: N'-{3-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]phenyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.117966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8942964
• LogD (pH = 7.4): 1.8951973
• Log P: 1.8952857
• 摩尔折射率: 119.9029 cm^3
• 极化性: 40.018753 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4