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

• ChemBase编号: 609230
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c22-16(20-15-10-18-14-7-3-4-8-21(14)15)9-13-11-5-1-2-6-12(11)17(23)19-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,19,23)(H,20,22)
• InChIKey: HYLBIHUXJQIEOY-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-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.555584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31615725
• LogD (pH = 7.4): 0.96640694
• Log P: 0.9969879
• 摩尔折射率: 86.361 cm^3
• 极化性: 32.061565 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.39
• LOG S: -1.8
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3