N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 705389
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cn3c(n1)nccc3)ccc2
• InChI: InChI=1S/C19H17N5O2/c1-13-6-7-14-4-2-5-16(17(14)22-13)26-11-9-20-18(25)15-12-24-10-3-8-21-19(24)23-15/h2-8,10,12H,9,11H2,1H3,(H,20,25)
• InChIKey: JQYLMOJELWEQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1966221
• LogD (pH = 7.4): 1.2004865
• Log P: 1.200536
• 摩尔折射率: 97.4577 cm^3
• 极化性: 37.581142 Å^3
• 极化表面积: 81.41 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: 1.55
• LOG S: -4.17
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5