4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide

• ChemBase编号: 166403
• 分子式: C26H27N5O6S
• 平均质量: 537.58748
• 单一同位素质量: 537.16820461
• SMILES: c1cc(ccc1S(=O)(=O)Nc1nc(nc(c1Oc1ccccc1O)OCCO)c1ncccn1)C(C)(C)C
• Canonical SMILES: OCCOc1nc(nc(c1Oc1ccccc1O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
• InChI: InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
• InChIKey: STTLKJGYAWXIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide
• 别名: 4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2’-bipyrimidin]-4-yl]benzenesulfonamide; Ro 47-8634; Desmethyl Bosentan

登记号

• CAS号: 253688-61-8
• PubChem SID: 162260536
• PubChem CID: 6426756

理论计算性质

• Acid pKa: 5.794843
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 4.698546
• LogD (pH = 7.4): 3.8495073
• Log P: 4.858381
• 摩尔折射率: 162.1749 cm^3
• 极化性: 54.498894 Å^3
• 极化表面积: 156.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol; Sparingly Soluble in Chloroform
• 外观: Green-Yellowish Solid
• 熔点: 128-130°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D291275

A metabolite of Bosentan, a mixed endothelin receptor antagonist which is used as a vasodilator.

参考文献

• Clozel, M., et al.: J. Pharmacol. Exp. Ther., 270, 228 (1994)
• Gutsch, G., et al.: Cardiovasc. Drugs Ther., 10, 717 (1994)
• Weber, C., et al.: Clin Pharmacol. Ther., 60, 124 (1994)
• Krum, H., et al.: N. Engl. J. Med., 338, 784 (1998)