[3-({2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine

• ChemBase编号: 164959
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1ccc2c(c1)c(nc(n2)/C=C/c1ccc(cc1)OC)NCCCN(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc(NCCCN(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25)/b14-11+
• InChIKey: NIHSNFSFDGHHRG-SDNWHVSQSA-N

名称和登记号

名称

• IUPAC标准名: [3-({2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine
• IUPAC传统名: [3-({2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine
• 别名: 5-Chloro-N-[(1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide; [R-(R*,S*)]-5-Chloro-N-[3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide; CP 91149; CP-91149

登记号

• CAS号: 186392-40-5
• PubChem SID: 162259093
• PubChem CID: 9950868

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0105324
• LogD (pH = 7.4): 2.6110442
• Log P: 4.6057105
• 摩尔折射率: 113.6961 cm^3
• 极化性: 43.694454 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 190-192°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C781360

Inhibition of glycogen phosphorylase (GP) by CP-91,149 induces growth inhibition correlating with brain GP expression. Antitumor agent.

参考文献

• Newgard, C., et al.: J. Biol. Chem., 263, 3850 (1988)
• Ignacio, P., et al.: Brain Res., 529, 42 (1988)
• Oikonomakos, N., et al.: J. Biol. Chem., 275, 34566 (1988)
• Pedersen, B., et al.: J. Biol. Chem., 275, 27753 (1988)