(benzylsulfamoyl)({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 341671
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNS(=O)(=O)NCc2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2S/c1-11-9-13(15(16,17)18)22-14(21-11)7-8-19-25(23,24)20-10-12-5-3-2-4-6-12/h2-6,9,19-20H,7-8,10H2,1H3
• InChIKey: ZJCTVZCDQWKSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: N-benzyl-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.163862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2561908
• LogD (pH = 7.4): 2.2557838
• Log P: 2.2564702
• 摩尔折射率: 86.9278 cm^3
• 极化性: 33.37097 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.74
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5