N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 359075
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C22H20N4O2/c1-15-7-5-8-16(2)20(15)28-22-17(9-6-11-23-22)13-25-21(27)18-14-24-19-10-3-4-12-26(18)19/h3-12,14H,13H2,1-2H3,(H,25,27)
• InChIKey: PKOJLLXVQOHSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.055712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.297933
• LogD (pH = 7.4): 3.381062
• Log P: 3.382255
• 摩尔折射率: 108.8814 cm^3
• 极化性: 40.519386 Å^3
• 极化表面积: 68.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.98
• 极化表面积: 68.52 Å^2