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

• ChemBase编号: 695068
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: N1(C(=O)c2cc(ncc2)OC)Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H14N4O2/c1-19-12-6-9(2-4-14-12)13(18)17-5-3-10-11(7-17)16-8-15-10/h2,4,6,8H,3,5,7H2,1H3,(H,15,16)
• InChIKey: OISILRSOIWNWAT-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.6221875
• LogD (pH = 7.4): -0.10764763
• Log P: -0.09098477
• 摩尔折射率: 69.8923 cm^3
• 极化性: 26.022781 Å^3
• 极化表面积: 71.11 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: -0.07
• LOG S: -2.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2