N-benzyl-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 383906
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc2n(c1CNCCc1nc[nH]c1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCc1nc[nH]c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-27(15-17-7-3-2-4-8-17)22(29)21-19(28-12-6-5-9-20(28)26-21)14-23-11-10-18-13-24-16-25-18/h2-9,12-13,16,23H,10-11,14-15H2,1H3,(H,24,25)
• InChIKey: DDBNAKKEVKIRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8055686
• LogD (pH = 7.4): 0.31594536
• Log P: 1.5707029
• 摩尔折射率: 113.9189 cm^3
• 极化性: 42.781563 Å^3
• 极化表面积: 78.32 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: 2
• Log P: 1.27
• LOG S: -3.75
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8