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

• ChemBase编号: 775602
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](CN(CC1)C)C(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H33N5O/c1-19(2)21-17-27(3)14-15-29(21)18-22-24(26-23-12-8-9-13-30(22)23)25(31)28(4)16-20-10-6-5-7-11-20/h5-13,19,21H,14-18H2,1-4H3/t21-/m1/s1
• InChIKey: XBLDVJXOGHROOX-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(2S)-2-isopropyl-4-methyl-1-piperazinyl]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: 0
• LogD (pH = 5.5): 0.24458855
• LogD (pH = 7.4): 1.9831911
• Log P: 3.180453
• 摩尔折射率: 126.9335 cm^3
• 极化性: 48.310345 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -1.82
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5