2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 456749
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c12nc(cn1ccs2)CC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H18N6OS/c1-12(22-17(26)9-15-11-25-7-8-27-19(25)24-15)16-10-21-18(23-13(16)2)14-3-5-20-6-4-14/h3-8,10-12H,9H2,1-2H3,(H,22,26)
• InChIKey: KQQQOBPJBXDSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.655035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8693237
• LogD (pH = 7.4): 1.8853033
• Log P: 1.8855098
• 摩尔折射率: 124.7083 cm^3
• 极化性: 39.497032 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.73
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5