N-benzyl-N-methyl-3-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 330076
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1cc2nccnc2cc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H26N6O/c1-31(17-21-11-12-22-23(16-21)29-14-13-28-22)19-24-26(30-25-10-6-7-15-33(24)25)27(34)32(2)18-20-8-4-3-5-9-20/h3-16H,17-19H2,1-2H3
• InChIKey: NNSGEABQIUXFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-{[methyl(quinoxalin-6-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-{[methyl(6-quinoxalinylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1145084
• LogD (pH = 7.4): 2.7407372
• Log P: 3.0795689
• 摩尔折射率: 133.474 cm^3
• 极化性: 51.799538 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.51
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7