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

• ChemBase编号: 861682
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(O)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C)O
• InChI: InChI=1S/C21H26N4O2/c1-16(26)13-23(2)15-18-20(22-19-11-7-8-12-25(18)19)21(27)24(3)14-17-9-5-4-6-10-17/h4-12,16,26H,13-15H2,1-3H3
• InChIKey: RZSGSMAJCUHVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.28751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5336863
• LogD (pH = 7.4): 1.2001771
• Log P: 1.7557362
• 摩尔折射率: 108.1801 cm^3
• 极化性: 40.751713 Å^3
• 极化表面积: 61.08 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: 1.61
• LOG S: -3.25
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7