3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 842126
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n12c(nc(c1)CCC(=O)N(Cc1c3c(nccc3)ccc1)C)cccc2
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20N4O/c1-24(14-16-6-4-8-19-18(16)7-5-12-22-19)21(26)11-10-17-15-25-13-3-2-9-20(25)23-17/h2-9,12-13,15H,10-11,14H2,1H3
• InChIKey: GUBZWAJEGALQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4808575
• LogD (pH = 7.4): 2.2107148
• Log P: 2.2383196
• 摩尔折射率: 101.5707 cm^3
• 极化性: 39.937057 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.74
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5