5-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 533292
• 分子式: C16H14ClN5O3
• 平均质量: 359.76706
• 单一同位素质量: 359.07851701
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C16H14ClN5O3/c1-8-13(22-6-9(17)2-3-11(22)20-8)15(23)21-5-4-10-12(19-7-18-10)14(21)16(24)25/h2-3,6-7,14H,4-5H2,1H3,(H,18,19)(H,24,25)
• InChIKey: KPAMQOYSVYSACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-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: 3.0009692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3190686
• LogD (pH = 7.4): -2.5083055
• Log P: -1.3455957
• 摩尔折射率: 90.4048 cm^3
• 极化性: 33.48403 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: 0.0
• LOG S: -3.13
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2