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

• ChemBase编号: 546562
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1ccccc1)CCO)C(=O)N(CCCC)C
• Canonical SMILES: OCCN(Cc1c(nc2n1cccc2)C(=O)N(CCCC)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-3-4-13-25(2)23(29)22-20(27-14-9-8-12-21(27)24-22)18-26(15-16-28)17-19-10-6-5-7-11-19/h5-12,14,28H,3-4,13,15-18H2,1-2H3
• InChIKey: QBURPLUBGYEUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73045826
• LogD (pH = 7.4): 2.3421779
• Log P: 2.6630602
• 摩尔折射率: 117.6349 cm^3
• 极化性: 44.436993 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.59
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 8