N-benzyl-3-({[(5-ethylpyridin-2-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 321326
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(nc2n(c1CNCc1ncc(cc1)CC)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCc1ccc(nc1)CNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N5O/c1-3-19-12-13-21(27-15-19)16-26-17-22-24(28-23-11-7-8-14-30(22)23)25(31)29(2)18-20-9-5-4-6-10-20/h4-15,26H,3,16-18H2,1-2H3
• InChIKey: VNIWTGAWXQQRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(5-ethylpyridin-2-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[(5-ethylpyridin-2-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[(5-ethyl-2-pyridinyl)methyl]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): 1.732725
• LogD (pH = 7.4): 3.060073
• Log P: 3.192478
• 摩尔折射率: 123.75 cm^3
• 极化性: 46.917793 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.05
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7