2-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 558361
• 分子式: C14H15FN4O4S
• 平均质量: 354.3567032
• 单一同位素质量: 354.0798042
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2[nH]c(=O)cc(n2)C)c(cc1)F)N
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H15FN4O4S/c1-8-6-13(20)19-12(18-8)4-5-17-14(21)10-7-9(24(16,22)23)2-3-11(10)15/h2-3,6-7H,4-5H2,1H3,(H,17,21)(H2,16,22,23)(H,18,19,20)
• InChIKey: AXJHRSNPLWEEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.890207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5725328
• LogD (pH = 7.4): -0.5846741
• Log P: -0.5723746
• 摩尔折射率: 85.7165 cm^3
• 极化性: 32.179188 Å^3
• 极化表面积: 130.72 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: 3
• Log P: -0.56
• LOG S: -2.62
• 极化表面积: 135.01 Å^2
• 可自由旋转的化学键: 5