5-{[(benzylsulfamoyl)(methyl)amino]methyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 456220
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(N(Cc1cnc(nc1)NC)C)NCc1ccccc1
• Canonical SMILES: CNc1ncc(cn1)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C14H19N5O2S/c1-15-14-16-8-13(9-17-14)11-19(2)22(20,21)18-10-12-6-4-3-5-7-12/h3-9,18H,10-11H2,1-2H3,(H,15,16,17)
• InChIKey: NWCXCIFXAPGHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(benzylsulfamoyl)(methyl)amino]methyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{[(benzylsulfamoyl)(methyl)amino]methyl}-N-methylpyrimidin-2-amine
• 别名: N'-benzyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.937299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3550951
• LogD (pH = 7.4): 0.35659212
• Log P: 0.3567243
• 摩尔折射率: 87.561 cm^3
• 极化性: 33.4866 Å^3
• 极化表面积: 87.22 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: 0.39
• LOG S: -1.88
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5