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

• ChemBase编号: 779342
• 分子式: C14H16FN5O4S
• 平均质量: 369.3713432
• 单一同位素质量: 369.09070324
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNc2[nH]c(=O)cc(n2)C)c(cc1)F)N
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H16FN5O4S/c1-8-6-12(21)20-14(19-8)18-5-4-17-13(22)10-7-9(25(16,23)24)2-3-11(10)15/h2-3,6-7H,4-5H2,1H3,(H,17,22)(H2,16,23,24)(H2,18,19,20,21)
• InChIKey: SLUFFWDITUCRPA-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)amino]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.772869
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6921963
• LogD (pH = 7.4): -0.6972199
• Log P: -0.6810108
• 摩尔折射率: 89.1806 cm^3
• 极化性: 33.34653 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.89
• LOG S: -2.44
• 极化表面积: 147.04 Å^2
• 可自由旋转的化学键: 6