N-benzyl-N-methyl-3-{[(oxan-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 590242
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2c(n1)cccc2)CNC1CCOCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC1CCOCC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-25(16-17-7-3-2-4-8-17)22(27)21-19(15-23-18-10-13-28-14-11-18)26-12-6-5-9-20(26)24-21/h2-9,12,18,23H,10-11,13-16H2,1H3
• InChIKey: QMDCIHPRUXBOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{[(oxan-4-yl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-[(oxan-4-ylamino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-[(tetrahydro-2H-pyran-4-ylamino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化性: 41.93736 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3582312
• LogD (pH = 7.4): 0.20491035
• Log P: 1.6074014
• 摩尔折射率: 110.6498 cm^3

Provided by Chembridge

• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.2