3-(cyclohexylsulfamoyl)-5-(pyrimidin-5-yl)benzoic acid

• ChemBase编号: 669312
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cncnc1)NC1CCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)c1cncnc1
• InChI: InChI=1S/C17H19N3O4S/c21-17(22)13-6-12(14-9-18-11-19-10-14)7-16(8-13)25(23,24)20-15-4-2-1-3-5-15/h6-11,15,20H,1-5H2,(H,21,22)
• InChIKey: TUIDYOPRTAZAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylsulfamoyl)-5-(pyrimidin-5-yl)benzoic acid
• IUPAC传统名: 3-(cyclohexylsulfamoyl)-5-(pyrimidin-5-yl)benzoic acid
• 别名: 3-[(cyclohexylamino)sulfonyl]-5-pyrimidin-5-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.654946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13955513
• LogD (pH = 7.4): -1.340975
• Log P: 1.9835211
• 摩尔折射率: 93.1835 cm^3
• 极化性: 37.426796 Å^3
• 极化表面积: 109.25 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: 2
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4