1-[(4-{[3-(hydroxymethyl)phenyl]amino}pyridin-3-yl)sulfonyl]-3-[(2H7)propan-2-yl]urea

• ChemBase编号: 171387
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(cnccc1Nc1cccc(c1)CO)S(=O)(=O)NC(=O)NC(C)C
• Canonical SMILES: OCc1cccc(c1)Nc1ccncc1S(=O)(=O)NC(=O)NC(C)C
• InChI: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
• InChIKey: WCYVLAMJCQZUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[3-(hydroxymethyl)phenyl]amino}pyridin-3-yl)sulfonyl]-3-[(^2H₇)propan-2-yl]urea
• IUPAC传统名: 1-(4-{[3-(hydroxymethyl)phenyl]amino}pyridin-3-ylsulfonyl)-3-[(^2H₇)propan-2-yl]urea
• 别名: 4-[[3-(Hydroxymethyl)phenyl]amino]-N-[[(1-methylethyl-d7)amino]carbonyl]-3-pyridinesulfonamide; AC 3534-d7; Hydroxy Torsemide-d7

登记号

• PubChem SID: 164227297
• PubChem CID: 71749383

理论计算性质

• Acid pKa: 5.9225187
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.5425841
• LogD (pH = 7.4): -0.1618316
• Log P: 0.5832332
• 摩尔折射率: 93.6678 cm^3
• 极化性: 36.52581 Å^3
• 极化表面积: 120.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 151-153°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H969982

A labelled metabolite of Torsemide (T548750).

参考文献

• Besenfelder, E., et al.: J. Pharm. Biomed. Anal., 5, 259 (1987)
• Vormfelde, S., et al.: Clin. Pharmacol. Ther., 76, 557 (1987)