2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxamide

• ChemBase编号: 26534
• 分子式: C14H16N2OS
• 平均质量: 260.35464
• 单一同位素质量: 260.09833414
• SMILES: c1(c(sc(c1c1cc(c(cc1)C)C)C)N)C(=O)N
• Canonical SMILES: Cc1cc(ccc1C)c1c(C)sc(c1C(=O)N)N
• InChI: InChI=1S/C14H16N2OS/c1-7-4-5-10(6-8(7)2)11-9(3)18-14(16)12(11)13(15)17/h4-6H,16H2,1-3H3,(H2,15,17)
• InChIKey: VRTNCAXFIVFDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxamide
• 别名: 2-Amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxamide

登记号

• MDL号: MFCD02609602
• PubChem SID: 160989841
• PubChem CID: 5185602

理论计算性质

• Acid pKa: 15.671801
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.911327
• LogD (pH = 7.4): 3.9113271
• Log P: 3.9113271
• 摩尔折射率: 76.3774 cm^3
• 极化性: 29.189535 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false