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

• ChemBase编号: 457239
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(=C)C)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)CC(=C)C
• InChI: InChI=1S/C23H28N4O/c1-5-26(15-18(2)3)17-20-22(24-21-13-9-10-14-27(20)21)23(28)25(4)16-19-11-7-6-8-12-19/h6-14H,2,5,15-17H2,1,3-4H3
• InChIKey: GTPRKJKPIGHZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9554374
• LogD (pH = 7.4): 2.7114432
• Log P: 3.3606822
• 摩尔折射率: 115.6623 cm^3
• 极化性: 43.59369 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.09
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7