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

• ChemBase编号: 469994
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(CNC(=O)Cc2cnccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1cccnc1)CC
• InChI: InChI=1S/C17H22N4O/c1-3-21(4-2)17-15(8-6-10-19-17)13-20-16(22)11-14-7-5-9-18-12-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,20,22)
• InChIKey: GDZPRXYEVLHNOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9500741
• LogD (pH = 7.4): 1.7071072
• Log P: 1.7329731
• 摩尔折射率: 88.6226 cm^3
• 极化性: 33.35659 Å^3
• 极化表面积: 58.12 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: 1.12
• LOG S: -1.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7