[2-(1H-indol-3-yl)ethyl]dimethylamine

• ChemBase编号: 1284
• 分子式: C12H16N2
• 平均质量: 188.26884
• 单一同位素质量: 188.13134852
• SMILES: N(CCc1c2c([nH]c1)cccc2)(C)C
• Canonical SMILES: CN(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl]dimethylamine
• IUPAC传统名: (psychogenic); dimethyltryptamine
• 别名: Dimethyltryptamine

登记号

• CAS号: 61-50-7
• PubChem SID: 46507463; 160964744
• PubChem CID: 6089
• CHEBI ID: 28969
• CHEMBL: 12420
• Chemspider ID: 5864
• DrugBank ID: DB01488
• IUPHAR配体索引: 141
• KEGG ID: C08302
• 美国药典/FDA物质标识码: WUB601BHAA
• 维基百科标题: Dimethyltryptamine

理论计算性质

JChem

• Acid pKa: 17.164974
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.0906249
• LogD (pH = 7.4): 0.17050894
• Log P: 2.3020658
• 摩尔折射率: 60.4422 cm^3
• 极化性: 24.46552 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -2.05
• 溶解度: 1.69e+00 g/l

分子性质

理化性质

• 熔点: 40°C (104°F)
• 沸点: 160°C (320°F) (@ 0.6 Torr also reported as 80 – 135 °C @ 0.03 Torr)
• 密度: 1.099g/ml g/cm^3

药理学性质

• 给药途径: Oral (with an MAOI), Insufflated, Rectal, Smoked (or vaporized), IM, IV
• 法定药品分级: CD Lic (UK); S9 (Australia); Schedule I (US); Schedule III (Canada)

详细说明

DrugBank - DB01488

• Drug Groups: illicit; experimental
• Description: An N-methylated indoleamine derivative, a serotonergic hallucinogen found in several plants, especially Prestonia amazonica (Apocynaceae) and in mammalian brain, blood, and urine. It apparently acts as an agonist at some types of serotonin receptors and an antagonist at others. [PubChem]
• Indication: Some people use this compound as a psychedelic inducing agent.
• References: Strassman RJ, Qualls CR: Dose-response study of N,N-dimethyltryptamine in humans. I. Neuroendocrine, autonomic, and cardiovascular effects. Arch Gen Psychiatry. 1994 Feb;51(2):85-97. [Pubmed] ; Callaway JC: A proposed mechanism for the visions of dream sleep. Med Hypotheses. 1988 Jun;26(2):119-24. [Pubmed]
• External Links: Wikipedia

参考文献

• Strassman RJ, Qualls CR: Dose-response study of N,N-dimethyltryptamine in humans. I. Neuroendocrine, autonomic, and cardiovascular effects. Arch Gen Psychiatry. 1994 Feb;51(2):85-97. Pubmed
• Callaway JC: A proposed mechanism for the visions of dream sleep. Med Hypotheses. 1988 Jun;26(2):119-24. Pubmed