(benzylsulfamoyl)(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amine

• ChemBase编号: 430873
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H20N4O2S2/c20-23(21,18-11-13-5-2-1-3-6-13)17-9-7-14-12-22-15-16-8-4-10-19(14)15/h1-3,5-6,12,17-18H,4,7-11H2
• InChIKey: WLGABVCGLMPOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amine
• 别名: N-benzyl-N'-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.856045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0027547
• LogD (pH = 7.4): 0.24794969
• Log P: 0.3641454
• 摩尔折射率: 95.2909 cm^3
• 极化性: 37.000683 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.87
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5