3-(1H-imidazol-2-yl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 319180
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(n2c(n1)c(ccc2)C)c1ncc[nH]1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1c1ncc[nH]1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-7-6-13-26-18(19-22-11-12-23-19)17(24-20(15)26)21(27)25(2)14-10-16-8-4-3-5-9-16/h3-9,11-13H,10,14H2,1-2H3,(H,22,23)
• InChIKey: MMZVLGNAHQZLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-(1H-imidazol-2-yl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5368726
• LogD (pH = 7.4): 2.7914388
• Log P: 2.7962492
• 摩尔折射率: 116.7789 cm^3
• 极化性: 40.09512 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5