2-amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 26709
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(c(sc(c1CC)C)N)C(=O)NCc1cnccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)NCc1cccnc1)N
• InChI: InChI=1S/C14H17N3OS/c1-3-11-9(2)19-13(15)12(11)14(18)17-8-10-5-4-6-16-7-10/h4-7H,3,8,15H2,1-2H3,(H,17,18)
• InChIKey: JTVIASQDTMEDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• 别名: 2-Amino-4-ethyl-5-methyl-N-(pyridin-3-ylmethyl)-thiophene-3-carboxamide

登记号

• MDL号: MFCD03468377
• PubChem SID: 160990016
• PubChem CID: 843581

理论计算性质

• Acid pKa: 15.790242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8531973
• LogD (pH = 7.4): 2.9247122
• Log P: 2.9257257
• 摩尔折射率: 78.1534 cm^3
• 极化性: 28.8619 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 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