3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-[(2H8)morpholin-4-yl]propan-1-one

• ChemBase编号: 160749
• 分子式: C22H22ClN5O2S
• 平均质量: 455.96038
• 单一同位素质量: 455.11827365
• SMILES: c1(CCC(=O)N2CCOCC2)sc2c(c1)C(=NCc1n2c(nn1)C)c1ccccc1Cl
• Canonical SMILES: O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
• InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-[(^2H₈)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-[(^2H₈)morpholin-4-yl]propan-1-one
• 别名: trans-4-[3-[6-Amino-9-[N-(ethyl-d5)-β-D-ribofuranuronamidosyl)]-9H-purin-2-yl]-2-propyn-1-yl]-cyclohexanecarboxylic Acid Methyl Ester; ATL 146e-d5; BMS 068645-d5; DWH 146e-d5; Apadenoson-d5

登记号

• PubChem SID: 162254884
• PubChem CID: 46780465

理论计算性质

• Acid pKa: 18.49283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3856792
• LogD (pH = 7.4): 1.4333571
• Log P: 1.434
• 摩尔折射率: 131.6815 cm^3
• 极化性: 45.541256 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 183-188°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A710502

An A2A adenosine receptor agonist. Adjunct to nuclear myocardial perfusion imaging in patients unable to exercise adequately.

参考文献

• Bolli, R., et al.: Cardiovasc. Res., 27, 728 (1993)
• Bolli, R., et al.: J. Clin. Invest., 96, 1066 (1993)
• Jordan, J., et al.: J. Pharmacol. Exp. Ther., 280, 301 (1993)
• Rieger, J., et al.: J. Med. Chem., 44, 531 (1993)
• Singh, M., et al.: J. Cardiovasc.