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

• ChemBase编号: 411640
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2n(c1CNCC(O)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(CNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C20H24N4O2/c1-15(25)12-21-13-17-19(22-18-10-6-7-11-24(17)18)20(26)23(2)14-16-8-4-3-5-9-16/h3-11,15,21,25H,12-14H2,1-2H3
• InChIKey: OXJMABAUGXORKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2917463
• LogD (pH = 7.4): 0.4264637
• Log P: 1.3726883
• 摩尔折射率: 102.8854 cm^3
• 极化性: 38.90971 Å^3
• 极化表面积: 69.87 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 7