2-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 459242
• 分子式: C14H16FN5O3S
• 平均质量: 353.3719432
• 单一同位素质量: 353.09578862
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cnc(nc2)NC)C)c(cc1)F)N
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C14H16FN5O3S/c1-17-14-18-6-9(7-19-14)8-20(2)13(21)11-5-10(24(16,22)23)3-4-12(11)15/h3-7H,8H2,1-2H3,(H2,16,22,23)(H,17,18,19)
• InChIKey: BORRNLVEEXFXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.549603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.029195797
• LogD (pH = 7.4): -0.030238802
• Log P: -0.027502146
• 摩尔折射率: 88.7208 cm^3
• 极化性: 32.741657 Å^3
• 极化表面积: 118.28 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: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.9
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5