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

• ChemBase编号: 605456
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1ccccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H26N4O/c1-19(21-13-7-4-8-14-21)26-17-22-24(27-23-15-9-10-16-29(22)23)25(30)28(2)18-20-11-5-3-6-12-20/h3-16,19,26H,17-18H2,1-2H3
• InChIKey: QNEGDORILRDBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2241557
• LogD (pH = 7.4): 2.9562154
• Log P: 3.7872634
• 摩尔折射率: 121.2057 cm^3
• 极化性: 46.068806 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.79
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7