N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-{imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 317419
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(cnc1cccc2)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1cnc2n1cccc2)CC
• InChI: InChI=1S/C19H23N5O/c1-3-23(4-2)19-15(8-7-10-20-19)13-22-18(25)12-16-14-21-17-9-5-6-11-24(16)17/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,25)
• InChIKey: DMEKYQMQTAMANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-imidazo[1,2-a]pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.2892885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.277987
• LogD (pH = 7.4): 1.6021351
• Log P: 1.6569502
• 摩尔折射率: 100.5354 cm^3
• 极化性: 37.212696 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7