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

• ChemBase编号: 530722
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc2n(c1CNCCc1nc(c[nH]1)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H26N6O/c1-17-14-25-20(26-17)11-12-24-15-19-22(27-21-10-6-7-13-29(19)21)23(30)28(2)16-18-8-4-3-5-9-18/h3-10,13-14,24H,11-12,15-16H2,1-2H3,(H,25,26)
• InChIKey: OPQFNDQWRXLUEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0233555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0487325
• LogD (pH = 7.4): 0.48102966
• Log P: 1.6937677
• 摩尔折射率: 118.3596 cm^3
• 极化性: 44.546223 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: 1.54
• LOG S: -4.56
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8