N-(6-cyanopyridin-3-yl)-3-[(diethylamino)methyl]benzamide

• ChemBase编号: 706247
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C(=O)(Nc1cnc(C#N)cc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccc(nc1)C#N)CC
• InChI: InChI=1S/C18H20N4O/c1-3-22(4-2)13-14-6-5-7-15(10-14)18(23)21-17-9-8-16(11-19)20-12-17/h5-10,12H,3-4,13H2,1-2H3,(H,21,23)
• InChIKey: AENRPXIBLFMDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-3-[(diethylamino)methyl]benzamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-3-[(diethylamino)methyl]benzamide
• 别名: N-(6-cyanopyridin-3-yl)-3-[(diethylamino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.278392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34084564
• LogD (pH = 7.4): 1.3356224
• Log P: 2.7444174
• 摩尔折射率: 92.8241 cm^3
• 极化性: 34.607338 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6