(benzylsulfamoyl)[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 544946
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)NCc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H16N4O2S/c1-11-7-15-13(9-14-11)10-17-20(18,19)16-8-12-5-3-2-4-6-12/h2-7,9,16-17H,8,10H2,1H3
• InChIKey: TUEOCKADPZCGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(5-methylpyrazin-2-yl)methyl]amine
• 别名: N-benzyl-N'-[(5-methylpyrazin-2-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.882352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3175392
• LogD (pH = 7.4): -0.31877345
• Log P: -0.31750834
• 摩尔折射率: 75.6157 cm^3
• 极化性: 30.42207 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.38
• LOG S: -1.66
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4