N-methyl-N-[1-(pyridin-3-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 487222
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: N(C(=O)CSc1ccncc1)(C(c1cnccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C)C)CSc1ccncc1
• InChI: InChI=1S/C15H17N3OS/c1-12(13-4-3-7-17-10-13)18(2)15(19)11-20-14-5-8-16-9-6-14/h3-10,12H,11H2,1-2H3
• InChIKey: FCWSXPQQJQLSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-methyl-N-(1-pyridin-3-ylethyl)-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.802866
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9434165
• LogD (pH = 7.4): 1.1117791
• Log P: 1.1142251
• 摩尔折射率: 81.3823 cm^3
• 极化性: 31.581812 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5