3-(3-hydroxyquinoxalin-2-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)propanamide

• ChemBase编号: 331379
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12nc(cn1cccn2)C(NC(=O)CCc1nc2c(nc1O)cccc2)CC
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H20N6O2/c1-2-13(17-12-26-11-5-10-21-20(26)25-17)23-18(27)9-8-16-19(28)24-15-7-4-3-6-14(15)22-16/h3-7,10-13H,2,8-9H2,1H3,(H,23,27)(H,24,28)
• InChIKey: SGSMPSLMMPJWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.036424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6931942
• LogD (pH = 7.4): 1.6941059
• Log P: 1.6942177
• 摩尔折射率: 103.7884 cm^3
• 极化性: 40.587337 Å^3
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.43
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 6