5-(2-{2,8-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}ethyl)-2-methylpyridine hydrate dihydrochloride

• ChemBase编号: 154400
• 分子式: C21H29Cl2N3O
• 平均质量: 410.38046
• 单一同位素质量: 409.16876792
• SMILES: Cc1ccc2c(c1)c1c(n2CCc2ccc(nc2)C)CCN(C1)C.O.Cl.Cl
• Canonical SMILES: CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C.O.Cl.Cl
• InChI: InChI=1S/C21H25N3.2ClH.H2O/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17;;;/h4-7,12-13H,8-11,14H2,1-3H3;2*1H;1H2
• InChIKey: QQHQMWVYYVVAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2,8-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}ethyl)-2-methylpyridine hydrate dihydrochloride
• IUPAC传统名: latrepirdine hydrate dihydrochloride
• 别名: 2,8-Dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole dihydrochloride hydrate; Dimebolin dihydrochloride hydrate; Dimeboline dihydrochloride hydrate; Dimebone dihydrochloride hydrate; Dimebon dihydrochloride hydrate

登记号

• CAS号: 97657-92-6(anhydrous)
• MDL号: MFCD17215933
• PubChem SID: 162248539
• PubChem CID: 71311856

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8634037
• LogD (pH = 7.4): 3.081123
• Log P: 3.4085224
• 摩尔折射率: 100.7248 cm^3
• 极化性: 39.457382 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/38
• 安全公开号: 26-36/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H25N3 · 2HCl · xH2O

详细说明

Sigma Aldrich - D6196

Biochem/physiol Actions
Mechanism of neuroprotection and cognition enhancement is not certain, but Dimebon blocks both cholinesterase and the NMDA receptor simultaneously and also appears to block the action of neurotoxic β-amyloid proteins and inhibit L-type calcium channels, and may exert a neuroprotective effect by blocking a novel target that involves mitochondrial pores.