N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide; methanesulfonic acid

• ChemBase编号: 154903
• 分子式: C23H32N6O6S2
• 平均质量: 552.66678
• 单一同位素质量: 552.18247477
• SMILES: CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(ccc2[nH]1)NS(=O)(=O)C.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C
• InChI: InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide; methanesulfonic acid
• IUPAC传统名: delavirdine; methanesulfonic acid
• 别名: N-[2-[[4-[3-[(1-Methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]methanesulfonamide mesylate; Delavirdine mesylate; N-[2-[[4-[3-[(1-Methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]methanesulfonamide Methanesulfonate; U-90152S; Delavirdine Mesylate

登记号

• CAS号: 147221-93-0
• MDL号: MFCD00866948
• PubChem SID: 162249041
• PubChem CID: 441386

理论计算性质

• Acid pKa: 9.392162
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.08998393
• LogD (pH = 7.4): 0.9233841
• Log P: 1.0243266
• 摩尔折射率: 126.6434 cm^3
• 极化性: 48.65747 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL; Methanol
• 外观: Light Brown Solid; white to tan powder
• 熔点: 118-120°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H28N6O3S · CH3SO3H

详细说明

Sigma Aldrich - PZ0180

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
Delavirdine is a non-nucleoside reverse transcriptase inhibitor (NNRTI). It is used as part of highly active antiretroviral therapy (HAART) for the treatment of human immunodeficiency virus (HIV) type 1.

Toronto Research Chemicals - D230630

A bisheteroarylpiperazine (BHAP) reverse transcriptase inhibitor.

参考文献

• Dueweke, T.J., et al.: Antimicrob. Ag. Chemother., 37, 1127 (1993)
• Althaus, I.W., et al.: Biochem. Pharmacol., 47, 2017 (1994)