5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 528679
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc2n(c1)ccc(c2)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H17N5O2/c1-10-2-4-20-7-11(19-13(20)6-10)8-21-5-3-12-14(18-9-17-12)15(21)16(22)23/h2,4,6-7,9,15H,3,5,8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: AXMSBVPTCREUEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7120671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2510369
• LogD (pH = 7.4): -1.4425389
• Log P: -1.0315121
• 摩尔折射率: 85.3209 cm^3
• 极化性: 31.917517 Å^3
• 极化表面积: 86.52 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: -0.06
• LOG S: -3.49
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 3