3-(3-hydroxyquinoxalin-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide

• ChemBase编号: 429723
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n12c(nc(c1)CNC(=O)CCc1nc3c(nc1O)cccc3)ccc(c2)C
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C20H19N5O2/c1-13-6-8-18-22-14(12-25(18)11-13)10-21-19(26)9-7-17-20(27)24-16-5-3-2-4-15(16)23-17/h2-6,8,11-12H,7,9-10H2,1H3,(H,21,26)(H,24,27)
• InChIKey: IXWICBSVGVCYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.0392685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3304315
• LogD (pH = 7.4): 2.041216
• Log P: 2.0686069
• 摩尔折射率: 100.9585 cm^3
• 极化性: 39.545753 Å^3
• 极化表面积: 92.41 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: 2
• Log P: 2.13
• LOG S: -4.76
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5