N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}quinoxaline-5-carboxamide

• ChemBase编号: 707508
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H15N5O/c22-16(11-4-3-5-12-15(11)18-8-7-17-12)20-14-10-19-13-6-1-2-9-21(13)14/h3-5,7-8,10H,1-2,6,9H2,(H,20,22)
• InChIKey: TXJARHFRZDGNSF-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}quinoxaline-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}quinoxaline-5-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.249937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7157463
• LogD (pH = 7.4): 1.3515093
• Log P: 1.3800966
• 摩尔折射率: 82.0257 cm^3
• 极化性: 31.963718 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2