4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 389181
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(NC(=O)c2ccc(CN(Cc3nc4c(nc3)cccc4)C)cc2)n(ccn1)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)Cc1ccc(cc1)C(=O)Nc1nccn1C
• InChI: InChI=1S/C22H22N6O/c1-27(15-18-13-24-19-5-3-4-6-20(19)25-18)14-16-7-9-17(10-8-16)21(29)26-22-23-11-12-28(22)2/h3-13H,14-15H2,1-2H3,(H,23,26,29)
• InChIKey: MVBAYMUBHKFNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: 4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-N-(1-methylimidazol-2-yl)benzamide
• 别名: N-(1-methyl-1H-imidazol-2-yl)-4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.361166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5720263
• LogD (pH = 7.4): 2.82319
• Log P: 2.927761
• 摩尔折射率: 112.9418 cm^3
• 极化性: 43.897713 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6