4-(4-fluoronaphthalen-1-yl)-6-(propan-2-yl)pyrimidin-2-amine hydrochloride

• ChemBase编号: 154960
• 分子式: C17H17ClFN3
• 平均质量: 317.7883832
• 单一同位素质量: 317.10950346
• SMILES: CC(C)c1cc(nc(n1)N)c1ccc(c2c1cccc2)F.Cl
• Canonical SMILES: Nc1nc(cc(n1)c1ccc(c2c1cccc2)F)C(C)C.Cl
• InChI: InChI=1S/C17H16FN3.ClH/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13;/h3-10H,1-2H3,(H2,19,20,21);1H
• InChIKey: MKJPYBJBPRFMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoronaphthalen-1-yl)-6-(propan-2-yl)pyrimidin-2-amine hydrochloride
• IUPAC传统名: 4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine hydrochloride
• 别名: 2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine hydrochloride; RS-127445 hydrochloride; 4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine Hydrochloride; 2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine Monohydrochloride; MT 500 Hydrochloride; RS-127445 Hydrochloride

登记号

• CAS号: 199864-86-3
• MDL号: MFCD11112196
• PubChem SID: 162249098
• PubChem CID: 9905058

理论计算性质

• Acid pKa: 16.661337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.403264
• LogD (pH = 7.4): 4.439263
• Log P: 4.439742
• 摩尔折射率: 82.5924 cm^3
• 极化性: 33.28357 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-36
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H16FN3 · HCl

详细说明

Sigma Aldrich - R2533

Biochem/physiol Actions
RS-127445 is a selective; high affinity; orally bioavailable serotonin 5-HT2B receptor antagonist. RS-127445 was found to have nanomolar affinity for the 5-HT2B receptor (pKi=9.5) and 1,000 fold selectivity for this receptor as compared to numerous other receptor and ion channel binding sites.

Toronto Research Chemicals - R700930

RS-127445 is a selective; high affinity; orally bioavailable serotonin 5-HT2B receptor antagonist. RS-127445 was found to have nanomolar affinity for the 5-HT2B receptor (pKi=9.5) and 1,000 fold selectivity for this receptor as compared to numerous other

参考文献

• Mokrosz, J., et al.: Pharmazie, 49, 801 (1994)
• Hoyer., et al.: Pharmacol. Rev., 46, 157 (1994)
• Martin., et al.: Neuropharmacol., 33, 261 (1994)