7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine

• ChemBase编号: 159730
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(c2c([nH]c1c1ccc(cc1)OC)nccn2)CCCC
• Canonical SMILES: CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)
• InChIKey: WVMANZPBOBRWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
• IUPAC传统名: 7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
• 别名: RP106, 7-n-Butyl-6-(4-methoxyphenyl)-[5H]pyrrolo[2,3-b]pyrazine; Aloisine RP106

登记号

• CAS号: 496864-15-4
• PubChem SID: 162253865
• PubChem CID: 3641059

理论计算性质

• Acid pKa: 13.986632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.64586
• LogD (pH = 7.4): 3.6466477
• Log P: 3.646658
• 摩尔折射率: 82.7324 cm^3
• 极化性: 33.88857 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-white Solid
• 熔点: 182-184°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A575475

A cell-permeable pyrrolo-pyrazine compound that acts as a potent, selective, reversible, and ATP-competitive inhibitor of Cdk1/cyclin B, Cdk5/p35, and GSK-3 ( IC50 =700nM 1.5 uM, and 920 nM, respectively).

参考文献

• Mattey, Y., et al.: J. Med. Chem., 46, 222 (2003)