2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 547861
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12n(c(cn1)CC(=O)NCCc1nc(sc1)c1ccncc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C20H19N5OS/c1-14-3-2-10-25-17(12-23-19(14)25)11-18(26)22-9-6-16-13-27-20(24-16)15-4-7-21-8-5-15/h2-5,7-8,10,12-13H,6,9,11H2,1H3,(H,22,26)
• InChIKey: MUGLAFBJGNOIJE-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-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.153405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95869404
• LogD (pH = 7.4): 1.704955
• Log P: 1.756302
• 摩尔折射率: 115.8245 cm^3
• 极化性: 40.370224 Å^3
• 极化表面积: 72.18 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: 1.38
• LOG S: -3.13
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6