1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

• ChemBase编号: 4384
• 分子式: C10H13N3
• 平均质量: 175.23032
• 单一同位素质量: 175.11094743
• SMILES: N1(CCc2c(C1)cccc2)C(=N)N
• Canonical SMILES: NC(=N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
• InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
• IUPAC传统名: debrisoquin
• 商标名: Declinax; Equitonil; Tendor
• 别名: 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide Hemisulfate; Debrisoquine Hemisulfate; Isocaramidine Hemisulfate; Debrisoquin Hemisulfate; Debrisoquine; Debrisochinum; Debrisoquin hemisulfate; Debrisoquin sulfate; Debrisoquina [inn-spanish]; Debrisoquine; Debrisoquine sulfate; Debrisoquinum [inn-latin]; Isocaramidine; Isocaramidine sulfate; Debrisoquin

登记号

• CAS号: 1131-64-2; 581-88-4
• PubChem SID: 46507664; 160967816
• PubChem CID: 2966
• CHEBI ID: 34665
• ATC码: C02CC04
• CHEMBL: 169901
• Chemspider ID: 2860
• DrugBank ID: DB04840
• KEGG ID: C13650
• 医学主题词(MeSH): Debrisoquine
• 美国药典/FDA物质标识码: X31CDK040E
• 维基百科标题: Debrisoquine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.348339
• LogD (pH = 7.4): -1.347392
• Log P: 1.067108
• 摩尔折射率: 63.8503 cm^3
• 极化性: 19.882635 Å^3
• 极化表面积: 53.11 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -2.32
• 溶解度: 8.42e-01 g/l

分子性质

理化性质

• 溶解度: Water
• 外观: Crystalline Solid
• 疏水性(logP): 0.75 [SANGSTER (1994)]

安全信息

• 保存条件: -20°C Freezer

详细说明

DrugBank - DB04840

• Drug Groups: approved
• Description: An adrenergic neuron-blocking drug similar in effects to guanethidine. It is also noteworthy in being a substrate for a polymorphic cytochrome P-450 enzyme. Persons with certain isoforms of this enzyme are unable to properly metabolize this and many other clinically important drugs. They are commonly referred to as having a debrisoquin 4-hydroxylase polymorphism. [PubChem]
• Indication: For the treatment of moderate and severe hypertension, either alone or as an adjunct, and for the treatment of renal hypertension.
• Pharmacology: Debrisoquin is an adrenergic neuron-blocking drug similar in effects to guanethidine. It is a substrate for a polymorphic cytochrome P-450 enzyme. Persons with certain isoforms of this enzyme are unable to properly metabolize this and many other clinically important drugs. They are commonly referred to as having a debrisoquin 4-hydroxylase polymorphism.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.

Toronto Research Chemicals - D208700

Antihypertensive.

参考文献

• Abrams, et al.: J. New Drugs, 4, 268 (1964)
• Medina, et al.: Biochem. Pharmacol., 18, 891 (1964)
• Goldenthal, E.I., Toxicol. Appl. Pharmacol., 18, 185 (1964)