potassium 5-{9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide

• ChemBase编号: 153257
• 分子式: C10H7KN6O
• 平均质量: 266.30048
• 单一同位素质量: 266.03184055
• SMILES: Cc1cccn2c1ncc(c2=O)c1[n-]nnn1.[K+]
• Canonical SMILES: Cc1cccn2c1ncc(c2=O)c1[n-]nnn1.[K+]
• InChI: InChI=1S/C10H7N6O.K/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;/h2-5H,1H3;/q-1;+1
• InChIKey: NMMVKSMGBDRONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: potassium 5-{9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide
• IUPAC传统名: potassium 5-{9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide; potassium 5-{9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,3,4-tetrazol-1-ide
• 别名: TWT-8152; Pemirolast (BMY 26517) potassium; 9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one potassium salt; BMY 26517; Pemirolast potassium; 9-Methyl-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one Potassium Salt; Alamast; Alegysal; BMY 26517; TBX; Pemirolast Potassium Salt

登记号

• CAS号: 100299-08-9
• PubChem SID: 162247396
• PubChem CID: 443866

理论计算性质

• Acid pKa: 2.6019034
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3553537
• LogD (pH = 7.4): -1.3764286
• Log P: 0.23503928
• 摩尔折射率: 64.0868 cm^3
• 极化性: 21.595972 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥18 mg/mL; Water
• 外观: light yellow to yellow with a green cast powder; Pale Green Solid
• 熔点: >280°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Histamine Receptor
• 生物活性机理: Mast cell secretion inhibitor

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: K+; Potassium
• 应用领域: Antiallergic agent; Used as K salt for the oral prophylaxis of asthma
• Empirical Formula (Hill Notation): C10H7N6O·K

详细说明

Sigma Aldrich - SML0107

Biochem/physiol Actions
Pemirolast potassium is a histamine H1 antagonist and mast cell stabilizer that acts as an antiallergic agent. It Inhibits chemical mediator release from tissue mast cells and has recently also been shown to inhibit the release of peptides including substance P, neurokinin (NK) A, and calcitonin gene-related peptide (CGRP) from sensory nerves. It has been used for the treatment of allergic conjunctivitis prophylaxis of for pulmonary hypersensitivity reactions to drugs such as paclitaxel

Toronto Research Chemicals - P219800

Inhibitor of chemical mediator release from tissue mast cells. Antiallergic.

参考文献

• Cheng, H., et al.: J. Pharm. Sci., 76, 918 (1987)
• Yanagihara, Y., et al.: J. Pharmacol., 48, 91 (1987)
• Tinkelman, D.G., et al.: Ann. Allergy, 66, 162 (1987)
• U.S. Pat., 1978, 4 122 274; CA, 90, 103998u, (synth)
• Cheng, H. et al., J. Pharm. Sci., 1987, 76, 918, (hplc)
• Yanagihara, Y. et al., Jpn. J. Pharmacol., 1988, 48, 91; 103; 1989, 51, 83; 93, (pharmacol)
• Sano, A. et al., Chem. Pharm. Bull., 1995, 43, 683, (synth)