6-(3-fluorophenyl)-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 604461
• 分子式: C19H15FN4OS
• 平均质量: 366.4120032
• 单一同位素质量: 366.09506034
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCCc1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H15FN4OS/c20-14-5-3-4-13(10-14)16-11-24-17(12-26-19(24)23-16)18(25)22-9-7-15-6-1-2-8-21-15/h1-6,8,10-12H,7,9H2,(H,22,25)
• InChIKey: MKCCVJZIQFYKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-[2-(2-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.004711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7430346
• LogD (pH = 7.4): 2.788026
• Log P: 2.7886312
• 摩尔折射率: 108.9785 cm^3
• 极化性: 37.803814 Å^3
• 极化表面积: 59.29 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.33
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5