6-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 371661
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n12c(cnc1cccc2)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H16N4O2/c1-19(10-12-5-4-6-14(18-12)16(21)22)11-13-9-17-15-7-2-3-8-20(13)15/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: NZFHNCQTGNXWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]pyridine-2-carboxylic acid
• 别名: 6-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.381097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6842843
• LogD (pH = 7.4): -1.2192634
• Log P: -0.6209387
• 摩尔折射率: 83.1743 cm^3
• 极化性: 31.362486 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.93
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5