2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

• ChemBase编号: 396224
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H22N4O/c1-4-15(19-13(2)8-7-10-20-19)22-18(24)12-16-14(3)21-17-9-5-6-11-23(16)17/h5-11,15H,4,12H2,1-3H3,(H,22,24)
• InChIKey: PZGSFWCFXBJUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.453715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2905962
• LogD (pH = 7.4): 2.0319543
• Log P: 2.058383
• 摩尔折射率: 94.4245 cm^3
• 极化性: 35.9223 Å^3
• 极化表面积: 59.29 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: 1.8
• LOG S: -1.79
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5