4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-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: 129410
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: n1n2c(nc3c(c2nc1c1occc1)cnn3CCCc1ccc(OC)cc1)N
• Canonical SMILES: COc1ccc(cc1)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
• InChI: InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
• InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-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: 4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• 别名: SCH-442,416; SCH-442,416; 2-(2-Furanyl)-7-[3-(4-methoxyphenyl)propyl]-7H-pyrazolo [4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine; 5-amino-7-(3-(4-methoxyphenyl)propyl)-2-(2 furyl)pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine; 5-Amino-7-[3-(4-methoxy)phenylpropyl]-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine; SCH-442416

登记号

• CAS号: 316173-57-6
• MDL号: MFCD08703126
• PubChem SID: 162223704
• PubChem CID: 10668061
• CHEMBL: 136689
• Chemspider ID: 8843413
• 维基百科标题: SCH-442,416

理论计算性质

• Acid pKa: 19.84746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.436213
• LogD (pH = 7.4): 3.436227
• Log P: 3.4362273
• 摩尔折射率: 140.5389 cm^3
• 极化性: 40.950054 Å^3
• 极化表面积: 109.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: light tan to tan powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H19N7O2

详细说明

Sigma Aldrich - S6451

Biochem/physiol Actions
SCH-442416 potent and selective Adenosine A2a antagonist. SCH-442416 is >10,000-fold selective for A2a compared to other adensosine receptors.