methyl(6-methylhept-5-en-2-yl)amine

• ChemBase编号: 4443
• 分子式: C9H19N
• 平均质量: 141.25386
• 单一同位素质量: 141.15174961
• SMILES: CC(CCC=C(C)C)NC
• Canonical SMILES: CNC(CCC=C(C)C)C
• InChI: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
• InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(6-methylhept-5-en-2-yl)amine
• IUPAC传统名: isometheptene
• 别名: Isometheptene

登记号

• CAS号: 503-01-5
• PubChem SID: 160967875; 99443258
• PubChem CID: 22297
• ATC码: A03AX10
• Chemspider ID: 21106328
• DrugBank ID: DB06706
• 美国药典/FDA物质标识码: Y7L24THH6T
• 维基百科标题: Isometheptene
• Medline Plus: a601064

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.9186996
• LogD (pH = 7.4): -0.63449925
• Log P: 2.3181725
• 摩尔折射率: 47.5864 cm^3
• 极化性: 18.653461 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -1.66
• 溶解度: 3.06e+00 g/l

分子性质

药理学性质

• 给药途径: Oral

详细说明

DrugBank - DB06706

• Drug Groups: approved
• Description: Isometheptene is a sympathomimetic drug which causes vasoconstriction. It is used for treating migraines and tension headaches.
• Indication: Isometheptene is a sympathomimetic drug which causes vasoconstriction. It is used for treating migraines and tension headaches.
• Pharmacology: Isometheptene Mucate is an indirect-acting sympathomimetic. Due to its vasoconstricting properties, Isometheptene Mucate is used for the treatment of acute migraine attacks, usually in combination with other analgeics. It can also displace catecholamines from vesicles inside the neuron leading to the sympathetic responses it is known for.
• External Links: Wikipedia