(benzylsulfamoyl)({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl})amine

• ChemBase编号: 841494
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N5O2S2/c22-25(23,20-11-13-5-2-1-3-6-13)19-10-7-14-12-24-16(21-14)15-17-8-4-9-18-15/h1-6,8-9,12,19-20H,7,10-11H2
• InChIKey: CTRXQIMZPFQWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl})amine
• 别名: N-benzyl-N'-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.368404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8129317
• LogD (pH = 7.4): 1.8125104
• Log P: 1.812937
• 摩尔折射率: 117.2866 cm^3
• 极化性: 37.85483 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6