2-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 681284
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c1-2-20-13-10(4-3-6-15-13)14(19)18-7-5-11-12(8-18)17-9-16-11/h3-4,6,9H,2,5,7-8H2,1H3,(H,16,17)
• InChIKey: BCAYUAGETDRUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 2-ethoxy-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• 别名: 5-[(2-ethoxypyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26541358
• LogD (pH = 7.4): 0.24915992
• Log P: 0.2658232
• 摩尔折射率: 74.6409 cm^3
• 极化性: 27.85815 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3