8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 127923
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: O=c1n(c2nc(n(c2c(=O)n1CC)C)/C=C/c1ccc(OC)c(OC)c1)CC
• Canonical SMILES: COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC
• InChI: InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3
• InChIKey: IQVRBWUUXZMOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione; istradefylline
• 别名: Istradefylline; Istradefylline (KW-6002); (E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione

登记号

• CAS号: 155270-99-8
• MDL号: MFCD00928421
• PubChem SID: 162222240
• PubChem CID: 5311037
• CHEMBL: 431770
• Chemspider ID: 4470574
• KEGG ID: D04641
• 美国药典/FDA物质标识码: 2GZ0LIK7T4
• 维基百科标题: Istradefylline

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4178245
• LogD (pH = 7.4): 2.4178245
• Log P: 2.4178245
• 摩尔折射率: 107.1117 cm^3
• 极化性: 39.678005 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 95+%
• 成盐信息: Free Base