5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 791614
• 分子式: C13H13N3O2S
• 平均质量: 275.32622
• 单一同位素质量: 275.07284767
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C13H13N3O2S/c1-8-4-15-11(5-14-8)6-16-13(18)10-3-12(9(2)17)19-7-10/h3-5,7H,6H2,1-2H3,(H,16,18)
• InChIKey: OWLWXKFOPGVJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020046216
• LogD (pH = 7.4): 0.020061102
• Log P: 0.02006139
• 摩尔折射率: 71.6939 cm^3
• 极化性: 27.042662 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.78
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4