5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 860988
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H15N5O3/c1-9-2-3-12-19-11(7-20(12)6-9)15(22)21-5-4-10-13(18-8-17-10)14(21)16(23)24/h2-3,6-8,14H,4-5H2,1H3,(H,17,18)(H,23,24)
• InChIKey: SKNHWGHCMIXSDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5880916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0397096
• LogD (pH = 7.4): -2.271335
• Log P: -0.99378085
• 摩尔折射率: 85.8002 cm^3
• 极化性: 31.5362 Å^3
• 极化表面积: 103.59 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.1
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2