4-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase编号: 246907
• 分子式: C17H20ClN3S
• 平均质量: 333.8788
• 单一同位素质量: 333.10664634
• SMILES: c1(c(n(c(c1)C)CCc1ccccc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)CCc1ccccc1)C.Cl
• InChI: InChI=1S/C17H19N3S.ClH/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19);1H
• InChIKey: RVAKDOUDSQFJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC传统名: 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• 别名: 4-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

登记号

• MDL号: MFCD06673462
• PubChem SID: 164302817
• PubChem CID: 6602929

理论计算性质

• Acid pKa: 16.669788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2225823
• LogD (pH = 7.4): 4.2360806
• Log P: 4.2362556
• 摩尔折射率: 89.5268 cm^3
• 极化性: 34.55986 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.242

产品相关信息

• 纯度: 95%
• 成盐信息: HCl