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

• ChemBase编号: 741637
• 分子式: C14H15F3N4O2S
• 平均质量: 360.3547096
• 单一同位素质量: 360.0867814
• SMILES: S(=O)(=O)(NCc1nc(C(F)(F)F)cc(n1)C)NCc1ccccc1
• Canonical SMILES: Cc1nc(CNS(=O)(=O)NCc2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O2S/c1-10-7-12(14(15,16)17)21-13(20-10)9-19-24(22,23)18-8-11-5-3-2-4-6-11/h2-7,18-19H,8-9H2,1H3
• InChIKey: AKVHVYXPTLEDQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.349602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.065627
• LogD (pH = 7.4): 2.0612595
• Log P: 2.06569
• 摩尔折射率: 82.2284 cm^3
• 极化性: 31.62795 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4