2-fluoro-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 413717
• 分子式: C13H13FN4O4S
• 平均质量: 340.3301232
• 单一同位素质量: 340.06415414
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(nc(c2)O)C)c(cc1)F)N
• Canonical SMILES: Oc1cc(CNC(=O)c2cc(ccc2F)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C13H13FN4O4S/c1-7-17-8(4-12(19)18-7)6-16-13(20)10-5-9(23(15,21)22)2-3-11(10)14/h2-5H,6H2,1H3,(H,16,20)(H2,15,21,22)(H,17,18,19)
• InChIKey: REYSKWWRAIYPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.549118
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6171646
• LogD (pH = 7.4): 0.61440146
• Log P: 0.61720705
• 摩尔折射率: 80.0809 cm^3
• 极化性: 30.36426 Å^3
• 极化表面积: 135.27 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: 6
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.76
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 4