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

• ChemBase编号: 524464
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc2n(c1CNCc1ccc(cc1)OC)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCc1ccc(cc1)OC)cccc2)C
• InChI: InChI=1S/C22H28N4O2/c1-4-5-13-25(2)22(27)21-19(26-14-7-6-8-20(26)24-21)16-23-15-17-9-11-18(28-3)12-10-17/h6-12,14,23H,4-5,13,15-16H2,1-3H3
• InChIKey: DVKFTWUNFKHNDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38088733
• LogD (pH = 7.4): 2.1142106
• Log P: 2.812443
• 摩尔折射率: 112.5111 cm^3
• 极化性: 42.650284 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.58
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6