2-(5-acetylthiophen-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 579681
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(scc(c1)CC(=O)NCc1ncc(nc1)C)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C14H15N3O2S/c1-9-5-16-12(6-15-9)7-17-14(19)4-11-3-13(10(2)18)20-8-11/h3,5-6,8H,4,7H2,1-2H3,(H,17,19)
• InChIKey: SROPUQWZTCXTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1162393E-4
• LogD (pH = 7.4): 2.2604998E-4
• Log P: 2.2677166E-4
• 摩尔折射率: 75.7453 cm^3
• 极化性: 29.06798 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.07
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5