2-chloro-6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}pyridine-4-carboxylic acid

• ChemBase编号: 243467
• 分子式: C12H11ClN4O2
• 平均质量: 278.69434
• 单一同位素质量: 278.05705329
• SMILES: c1(N2Cc3n(ccn3)CC2)nc(cc(C(=O)O)c1)Cl
• Canonical SMILES: Clc1nc(cc(c1)C(=O)O)N1CCn2c(C1)ncc2
• InChI: InChI=1S/C12H11ClN4O2/c13-9-5-8(12(18)19)6-10(15-9)17-4-3-16-2-1-14-11(16)7-17/h1-2,5-6H,3-4,7H2,(H,18,19)
• InChIKey: VNVOWNDAWDFDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-chloro-6-{5H,6H,8H-imidazo[1,2-a]pyrazin-7-yl}pyridine-4-carboxylic acid
• 别名: 2-chloro-6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}pyridine-4-carboxylic acid

登记号

• MDL号: MFCD18054590
• PubChem SID: 164299377
• PubChem CID: 63024771

理论计算性质

• Acid pKa: 4.3129153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40602976
• LogD (pH = 7.4): -0.84046614
• Log P: 0.49038497
• 摩尔折射率: 71.5876 cm^3
• 极化性: 26.067972 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.199

产品相关信息

• 纯度: 95%