4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

• ChemBase编号: 129100
• 分子式: C25H29N9O3
• 平均质量: 503.55626
• 单一同位素质量: 503.23933583
• SMILES: COCCOc1ccc(cc1)N1CCN(CC1)CCn1c2nc(N)n3c(c2cn1)nc(n3)c1occc1
• Canonical SMILES: COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
• InChI: InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
• InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• IUPAC传统名: preladenant
• 别名: Preladenant; 2-(2-Furanyl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine; Sch 420814

登记号

• CAS号: 377727-87-2
• MDL号: MFCD17167N/A56
• PubChem SID: 162223399
• PubChem CID: 10117987
• 美国药典/FDA物质标识码: 950O97NUPO
• 维基百科标题: Preladenant

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.29470438
• LogD (pH = 7.4): 2.062035
• Log P: 2.7212553
• 摩尔折射率: 172.1815 cm^3
• 极化性: 52.877335 Å^3
• 极化表面积: 125.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Investigational

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - P712600

A potent and selective antagonist at the adenosine A2A receptor. It is being researched as a potential treatment for Parkinson's disease.

参考文献

• Hodgson, R., et al.: J. Pharmacol. Exp. Ther., 330, 294 (2009)
• Hauser, R., et al.: Lancet. Neurol., 10, 221 (2009)
• Silverman, L., et al.: Bioorg. Med. Chem. Lett., 17, 1659 (2009)
• Andrei, Z., et al.: J. Med. Chem., 54, 4312 (2009)
• Kim, B., et al.: Bul