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

• ChemBase编号: 575816
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCn1ccccc1=O
• InChI: InChI=1S/C15H18N4O2/c20-14(7-10-18-8-3-2-6-15(18)21)17-13-11-16-12-5-1-4-9-19(12)13/h2-3,6,8,11H,1,4-5,7,9-10H2,(H,17,20)
• InChIKey: ZAYAITJSGUBVFQ-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-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(2-oxopyridin-1-yl)propanamide
• 别名: 3-(2-oxopyridin-1(2H)-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.798399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30209234
• LogD (pH = 7.4): 0.34835815
• Log P: 0.3789693
• 摩尔折射率: 81.0451 cm^3
• 极化性: 29.576105 Å^3
• 极化表面积: 67.23 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: 0.17
• LOG S: -2.74
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4