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

• ChemBase编号: 551886
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCc1cnccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCc1cccnc1
• InChI: InChI=1S/C15H18N4O/c20-15(7-6-12-4-3-8-16-10-12)18-14-11-17-13-5-1-2-9-19(13)14/h3-4,8,10-11H,1-2,5-7,9H2,(H,18,20)
• InChIKey: OPWAAAGKYFAOPS-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}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(pyridin-3-yl)propanamide
• 别名: 3-pyridin-3-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.824656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48797885
• LogD (pH = 7.4): 1.2293432
• Log P: 1.2613256
• 摩尔折射率: 77.1288 cm^3
• 极化性: 29.041727 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4