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

• ChemBase编号: 614364
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(CNC(=O)CN(CC)CC)cccn1)N(C)C
• Canonical SMILES: CCN(CC(=O)NCc1cccnc1N(C)C)CC
• InChI: InChI=1S/C14H24N4O/c1-5-18(6-2)11-13(19)16-10-12-8-7-9-15-14(12)17(3)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,19)
• InChIKey: AKHUUTCXDYKXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(diethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(dimethylamino)-3-pyridinyl]methyl}-N~2~,N~2~-diethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.472804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2483063
• LogD (pH = 7.4): 0.23766279
• Log P: 1.0078042
• 摩尔折射率: 79.4866 cm^3
• 极化性: 29.872757 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3