N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 651045
• 分子式: C11H17N3OS
• 平均质量: 239.33718
• 单一同位素质量: 239.10923318
• SMILES: c1(c(CNC(=O)CSC)cccn1)N(C)C
• Canonical SMILES: CSCC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C11H17N3OS/c1-14(2)11-9(5-4-6-12-11)7-13-10(15)8-16-3/h4-6H,7-8H2,1-3H3,(H,13,15)
• InChIKey: MNPTYCCSQMYDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.292263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.270312
• LogD (pH = 7.4): 0.9877883
• Log P: 1.0162644
• 摩尔折射率: 69.0406 cm^3
• 极化性: 25.88713 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3