N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 503787
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12n(c(cn1)CC(=O)NCc1c(n3c(ncc3)C)cccc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H21N5O/c1-15-6-5-10-26-18(14-24-21(15)26)12-20(27)23-13-17-7-3-4-8-19(17)25-11-9-22-16(25)2/h3-11,14H,12-13H2,1-2H3,(H,23,27)
• InChIKey: YELSINHGOFXLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 115.8833 cm^3
• 极化性: 40.22574 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.40855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11223742
• LogD (pH = 7.4): 1.6732539
• Log P: 1.858156

Provided by Chembridge

• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.77