N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 343045
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c(nc(c1)CCNC(=O)CC(=O)Nc1ccc(cc1)C)cccc2
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-14-5-7-15(8-6-14)22-19(25)12-18(24)20-10-9-16-13-23-11-3-2-4-17(23)21-16/h2-8,11,13H,9-10,12H2,1H3,(H,20,24)(H,22,25)
• InChIKey: JWYXPRZWDORANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N'-(4-methylphenyl)propanediamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.21639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1341819
• LogD (pH = 7.4): 1.8361557
• Log P: 1.8626008
• 摩尔折射率: 97.6934 cm^3
• 极化性: 36.25648 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6