ethyl 2-amino-4-[(diethylamino)methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate hydrobromide

• ChemBase编号: 254354
• 分子式: C14H24BrN3O3S
• 平均质量: 394.32766
• 单一同位素质量: 393.07217464
• SMILES: c1(c(c(sc1C(=O)NC)N)C(=O)OCC)CN(CC)CC.Br
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CN(CC)CC)C(=O)NC.Br
• InChI: InChI=1S/C14H23N3O3S.BrH/c1-5-17(6-2)8-9-10(14(19)20-7-3)12(15)21-11(9)13(18)16-4;/h5-8,15H2,1-4H3,(H,16,18);1H
• InChIKey: HUUYDYVODLTLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-[(diethylamino)methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate hydrobromide
• IUPAC传统名: ethyl 2-amino-4-[(diethylamino)methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate hydrobromide
• 别名: ethyl 2-amino-4-[(diethylamino)methyl]-5-[(methylamino)carbonyl]thiophene-3-carboxylate hydrobromide

登记号

• MDL号: MFCD09834103
• PubChem SID: 164310264
• PubChem CID: 45286049

理论计算性质

• Acid pKa: 13.900241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27801582
• LogD (pH = 7.4): 1.7571745
• Log P: 1.9628111
• 摩尔折射率: 85.5971 cm^3
• 极化性: 31.873413 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.879

产品相关信息

• 纯度: 95%
• 成盐信息: HBr