N-benzyl-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 339738
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1ccc(cc1)CC)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C27H30N4O/c1-4-21-13-15-23(16-14-21)18-29(2)20-24-26(28-25-12-8-9-17-31(24)25)27(32)30(3)19-22-10-6-5-7-11-22/h5-17H,4,18-20H2,1-3H3
• InChIKey: WRVNSSHPXSSFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(4-ethylbenzyl)(methyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.45
• 极化表面积: 40.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.566116
• LogD (pH = 7.4): 4.260601
• Log P: 4.711726
• 摩尔折射率: 131.7238 cm^3
• 极化性: 49.67983 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8