N-methyl-N-[2-(methylsulfanyl)ethyl]-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 646982
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(NCc1ncncc1)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1ccncn1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-20(8-9-24-2)16(21)13-4-3-5-15(10-13)25(22,23)19-11-14-6-7-17-12-18-14/h3-7,10,12,19H,8-9,11H2,1-2H3
• InChIKey: DCACITQHFYIPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-methyl-N-[2-(methylthio)ethyl]-3-{[(pyrimidin-4-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.862448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7757093
• LogD (pH = 7.4): 0.7744245
• Log P: 0.77574885
• 摩尔折射率: 99.865 cm^3
• 极化性: 38.547054 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.01
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7