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

• ChemBase编号: 684284
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12n(c(CC(=O)N(C(c3cnccc3)CCCC)C)cn1)cccc2C
• Canonical SMILES: CCCCC(N(C(=O)Cc1cnc2n1cccc2C)C)c1cccnc1
• InChI: InChI=1S/C21H26N4O/c1-4-5-10-19(17-9-6-11-22-14-17)24(3)20(26)13-18-15-23-21-16(2)8-7-12-25(18)21/h6-9,11-12,14-15,19H,4-5,10,13H2,1-3H3
• InChIKey: LLNXPRHOIIVVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(pyridin-3-yl)pentyl]acetamide
• IUPAC传统名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(pyridin-3-yl)pentyl]acetamide
• 别名: N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(1-pyridin-3-ylpentyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9432857
• LogD (pH = 7.4): 2.7539158
• Log P: 2.8061652
• 摩尔折射率: 104.3788 cm^3
• 极化性: 39.682877 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.85
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7