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

• ChemBase编号: 728797
• 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)NCCc2nc(nc(c2)O)C)c(cc1)F)N
• Canonical SMILES: Oc1cc(CCNC(=O)c2cc(ccc2F)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C14H15FN4O4S/c1-8-18-9(6-13(20)19-8)4-5-17-14(21)11-7-10(24(16,22)23)2-3-12(11)15/h2-3,6-7H,4-5H2,1H3,(H,17,21)(H2,16,22,23)(H,18,19,20)
• InChIKey: IREXQPCWQQWJMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.550124
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8079391
• LogD (pH = 7.4): 0.8051883
• Log P: 0.8079874
• 摩尔折射率: 84.7803 cm^3
• 极化性: 32.18026 Å^3
• 极化表面积: 135.27 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: 6
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.8
• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 5