2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 763326
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12n(c(cn1)CC(=O)NCC(Oc1cnccc1)C)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C18H20N4O2/c1-13-5-4-8-22-15(11-21-18(13)22)9-17(23)20-10-14(2)24-16-6-3-7-19-12-16/h3-8,11-12,14H,9-10H2,1-2H3,(H,20,23)
• InChIKey: SJIYVZMRNQEUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.114459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22827587
• LogD (pH = 7.4): 1.0381594
• Log P: 1.090406
• 摩尔折射率: 91.6957 cm^3
• 极化性: 34.839085 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6