2-amino-4-[4-(butan-2-yl)phenyl]-5-methylthiophene-3-carbonitrile

• ChemBase编号: 306439
• 分子式: C16H18N2S
• 平均质量: 270.39252
• 单一同位素质量: 270.11906959
• SMILES: c1(c(sc(c1c1ccc(cc1)C(CC)C)C)N)C#N
• Canonical SMILES: CCC(c1ccc(cc1)c1c(C)sc(c1C#N)N)C
• InChI: InChI=1S/C16H18N2S/c1-4-10(2)12-5-7-13(8-6-12)15-11(3)19-16(18)14(15)9-17/h5-8,10H,4,18H2,1-3H3
• InChIKey: JTLRHJQWMVNWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(butan-2-yl)phenyl]-5-methylthiophene-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-4-[4-(sec-butyl)phenyl]thiophene-3-carbonitrile
• 别名: 2-amino-4-(4-sec-butylphenyl)-5-methylthiophene-3-carbonitrile

登记号

• CAS号: 884497-30-7
• MDL号: MFCD02854889

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9295177
• LogD (pH = 7.4): 4.9295177
• Log P: 4.9295177
• 摩尔折射率: 81.73 cm^3
• 极化性: 31.981127 Å^3
• 极化表面积: 49.81 Å^2