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

• ChemBase编号: 287111
• 分子式: C27H31N5O7S
• 平均质量: 569.62934
• 单一同位素质量: 569.19441936
• SMILES: O=S(=O)(c1ccc(C(C)(C)C)cc1)Nc1nc(c2ncccn2)nc(OCCO)c1Oc1ccccc1OC.O
• Canonical SMILES: OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1.O
• InChI: InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
• InChIKey: SXTRWVVIEPWAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide hydrate
• IUPAC传统名: bosentan hydrate
• 别名: 4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide hydrate; Bosentan Hydrate

登记号

• CAS号: 157212-55-0
• MDL号: MFCD09751188
• PubChem SID: 180672642
• PubChem CID: 185462

理论计算性质

• Acid pKa: 5.795967
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 4.7824826
• LogD (pH = 7.4): 3.976462
• Log P: 4.941747
• 摩尔折射率: 166.6572 cm^3
• 极化性: 56.402653 Å^3
• 极化表面积: 145.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: ETA Receptor

产品相关信息

• 纯度: 95+%
• 成盐信息: Hydrate