6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinoxaline

• ChemBase编号: 452118
• 分子式: C15H13N5O
• 平均质量: 279.29662
• 单一同位素质量: 279.11201006
• SMILES: N1(C(=O)c2cc3nccnc3cc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H13N5O/c21-15(20-6-3-12-14(8-20)19-9-18-12)10-1-2-11-13(7-10)17-5-4-16-11/h1-2,4-5,7,9H,3,6,8H2,(H,18,19)
• InChIKey: NYWHGCFKLRJWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinoxaline
• IUPAC传统名: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinoxaline
• 别名: 6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinoxaline

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5154615
• LogD (pH = 7.4): -9.2881947E-4
• Log P: 0.015733944
• 摩尔折射率: 76.6649 cm^3
• 极化性: 30.086615 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1