N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 828172
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(CNC(=O)Cc2ccncc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1ccncc1)CC
• InChI: InChI=1S/C17H22N4O/c1-3-21(4-2)17-15(6-5-9-19-17)13-20-16(22)12-14-7-10-18-11-8-14/h5-11H,3-4,12-13H2,1-2H3,(H,20,22)
• InChIKey: CMSXWNOTFPCYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-yl)acetamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(4-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.218102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91779053
• LogD (pH = 7.4): 1.70657
• Log P: 1.7329731
• 摩尔折射率: 88.6226 cm^3
• 极化性: 33.356377 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: 1.5
• LOG S: -3.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4