5-[(6-methylpyridin-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 401186
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(n1)C
• InChI: InChI=1S/C14H16N4O2/c1-9-3-2-4-10(17-9)7-18-6-5-11-12(16-8-15-11)13(18)14(19)20/h2-4,8,13H,5-7H2,1H3,(H,15,16)(H,19,20)
• InChIKey: HIQVQOIKCGEMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-methylpyridin-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(6-methylpyridin-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.66729754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3250066
• LogD (pH = 7.4): -1.8446622
• Log P: -1.2680813
• 摩尔折射率: 72.8359 cm^3
• 极化性: 28.057281 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.37
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3