N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

• ChemBase编号: 179886
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: c12n(c3c(nc1N(CC)CC)cccc3)cnn2
• Canonical SMILES: CCN(c1nc2ccccc2n2c1nnc2)CC
• InChI: InChI=1S/C13H15N5/c1-3-17(4-2)12-13-16-14-9-18(13)11-8-6-5-7-10(11)15-12/h5-9H,3-4H2,1-2H3
• InChIKey: KTRZFDUOUIVFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
• IUPAC传统名: N,N-diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
• 别名: CP-41475

登记号

• PubChem SID: 164235796
• PubChem CID: 654516

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.402235
• LogD (pH = 7.4): 1.4022704
• Log P: 1.4022708
• 摩尔折射率: 74.1907 cm^3
• 极化性: 27.533495 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Adenosine A1, A2 receptor antagonist; Purine antagonist

产品相关信息

• 应用领域: Antidepressant; Psychostimulant

参考文献

• 1. Trivedi BK,Bruns RF (1988)
• [1,2,4]Triazolo[4,3-a]quinoxalin-4-amines: a new class of A1 receptor selective adenosine antagonists.
• Journal of medicinal chemistry 31, 1011-4
• 2. Sarges R,Howard HR,Browne RG,Lebel LA,Seymour PA,Koe BK (1990)
• 4-Amino[1,2,4]triazolo[4,3-a]quinoxalines. A novel class of potent adenosine receptor antagonists and potential rapid-onset antidepressants.
• Journal of medicinal chemistry 33, 2240-54