2-azido-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine

• ChemBase编号: 89837
• 分子式: C13H10N6
• 平均质量: 250.2587
• 单一同位素质量: 250.09669435
• SMILES: N(=[N+]=[N-])c1n(c2c(ncc(c2)c2ccccc2)n1)C
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)cc(cn2)c1ccccc1
• InChI: InChI=1S/C13H10N6/c1-19-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(19)17-18-14/h2-8H,1H3
• InChIKey: FKTHQEHUMZTLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azido-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine
• IUPAC传统名: 2-azido-1-methyl-6-phenylimidazo[4,5-b]pyridine
• 别名: AZIDO-PHIP; 2-Azido-1-methyl-6-phenylimidazo[4,5-b]pyridine

登记号

• MDL号: MFCD01320370
• PubChem SID: 162076692
• PubChem CID: 154466

理论计算性质

• Acid pKa: 4.194932
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2344232
• LogD (pH = 7.4): 3.2283928
• Log P: 3.3423572
• 摩尔折射率: 74.1782 cm^3
• 极化性: 28.056026 Å^3
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Apollo Scientific Ltd - OR5450T

A novel analogue of the food mutagen & carcinogen PHIP.