(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride

• ChemBase编号: 72839
• 分子式: C10H21Cl2N3OS
• 平均质量: 302.26424
• 单一同位素质量: 301.07823867
• SMILES: [C@@H]1(CCc2c(C1)sc(n2)N)NCCC.Cl.Cl.O
• Canonical SMILES: CCCN[C@H]1CCc2c(C1)sc(n2)N.O.Cl.Cl
• InChI: InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1
• InChIKey: APVQOOKHDZVJEX-QTPLPEIMSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride
• IUPAC传统名: pramipexole hydrate dihydrochloride
• 别名: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrate dihydrochloride; Mirapex; Mirapexin; Sifrol; Pramipexole dihydrochloride monohy

登记号

• CAS号: 191217-81-9
• MDL号: MFCD02183927
• PubChem SID: 162037760
• PubChem CID: 166589

理论计算性质

• Acid pKa: 17.661047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5217185
• LogD (pH = 7.4): -0.98125774
• Log P: 1.7642827
• 摩尔折射率: 59.7672 cm^3
• 极化性: 22.761166 Å^3
• 极化表面积: 50.94 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

• 疏水性(logP): 1.168

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: 95%
• 成盐信息: Coordination Co

详细说明

Selleck Chemicals - S2011

Research Area: Neurological Disease
Biological Activity:
Pramipexole is a partial/full D2S, D2L, D3, D4, receptor agonist with a Ki of 3.9, 2.2, 0.5, 5.1 nM. It also possesses low/insignificant affinity (500-10,000 nM) for the 5-HT1A, 5-HT1B, 5-HT1D, and α2-adrenergic receptors. It has negligible affinity (>10,000 nM) for the D1, D5, 5-HT2, α1-adrenergic, β-adrenergic, H1, and mACh receptors. It is a non-ergoline dopamine agonist indicated for treating early-stage Parkinson’s disease (PD) and restless legs syndrome (RLS). [1][2][3]

参考文献

• http://en.wikipedia.org/wiki/Pramipexole