N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 661864
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1cccnc1
• InChI: InChI=1S/C14H16N4O/c19-14(8-11-4-3-6-15-9-11)17-13-10-16-12-5-1-2-7-18(12)13/h3-4,6,9-10H,1-2,5,7-8H2,(H,17,19)
• InChIKey: BHZOCCPUMWQVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-3-yl)acetamide
• 别名: 2-pyridin-3-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.705247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.056270663
• LogD (pH = 7.4): 0.78520656
• Log P: 0.81675696
• 摩尔折射率: 72.5278 cm^3
• 极化性: 27.201906 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3