N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 735764
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c(CNC(=O)Cc2sccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1cccs1)CC
• InChI: InChI=1S/C16H21N3OS/c1-3-19(4-2)16-13(7-5-9-17-16)12-18-15(20)11-14-8-6-10-21-14/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)
• InChIKey: IKCNKSUYVBJGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.334553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1616702
• LogD (pH = 7.4): 2.838808
• Log P: 2.8635268
• 摩尔折射率: 87.6694 cm^3
• 极化性: 32.90832 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4