(benzylsulfamoyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 543009
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: S(=O)(=O)(N(C(c1ncncc1)C)C)NCc1ccccc1
• Canonical SMILES: CC(N(S(=O)(=O)NCc1ccccc1)C)c1ccncn1
• InChI: InChI=1S/C14H18N4O2S/c1-12(14-8-9-15-11-16-14)18(2)21(19,20)17-10-13-6-4-3-5-7-13/h3-9,11-12,17H,10H2,1-2H3
• InChIKey: WKTJFCUTSHEORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N'-benzyl-N-methyl-N-(1-pyrimidin-4-ylethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.74618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85537213
• LogD (pH = 7.4): 0.85522264
• Log P: 0.8553963
• 摩尔折射率: 81.3929 cm^3
• 极化性: 32.337208 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4