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

• ChemBase编号: 570558
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)Cc1c(C)nc2n1cccc2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20N4O/c1-15-19(25-12-4-3-10-20(25)23-15)13-21(26)24(2)14-16-7-5-9-18-17(16)8-6-11-22-18/h3-12H,13-14H2,1-2H3
• InChIKey: YRTIGHAFLXIKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2326056
• LogD (pH = 7.4): 1.9451795
• Log P: 1.9712063
• 摩尔折射率: 101.8625 cm^3
• 极化性: 39.85779 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.73
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4