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

• ChemBase编号: 779243
• 分子式: C15H17FN4O4S
• 平均质量: 368.3832832
• 单一同位素质量: 368.09545426
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN4O4S/c1-9-7-10(2)20(15(22)19-9)6-5-18-14(21)12-8-11(25(17,23)24)3-4-13(12)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,21)(H2,17,23,24)
• InChIKey: SDZYHIXAVGNCQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33984685
• LogD (pH = 7.4): -0.3425162
• Log P: -0.33981264
• 摩尔折射率: 90.7095 cm^3
• 极化性: 33.99646 Å^3
• 极化表面积: 121.93 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: -0.8
• LOG S: -2.51
• 极化表面积: 124.15 Å^2
• 可自由旋转的化学键: 5