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

• ChemBase编号: 859836
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: C(=O)(NCCc1ccncc1)CSc1ccncc1
• Canonical SMILES: O=C(CSc1ccncc1)NCCc1ccncc1
• InChI: InChI=1S/C14H15N3OS/c18-14(11-19-13-4-8-16-9-5-13)17-10-3-12-1-6-15-7-2-12/h1-2,4-9H,3,10-11H2,(H,17,18)
• InChIKey: NIIWJTCFDXXQIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5443832
• LogD (pH = 7.4): 0.7594099
• Log P: 0.7626353
• 摩尔折射率: 76.8218 cm^3
• 极化性: 29.74209 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.49
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6