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

• ChemBase编号: 559004
• 分子式: C21H19FN4OS
• 平均质量: 394.4651632
• 单一同位素质量: 394.12636047
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1csc2n1cc(n2)c1ccccc1F)C)c1cccnc1
• InChI: InChI=1S/C21H19FN4OS/c1-3-18(14-7-6-10-23-11-14)25(2)20(27)19-13-28-21-24-17(12-26(19)21)15-8-4-5-9-16(15)22/h4-13,18H,3H2,1-2H3
• InChIKey: YUIISIHWWZBZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.563085
• LogD (pH = 7.4): 3.6319513
• Log P: 3.63292
• 摩尔折射率: 118.6408 cm^3
• 极化性: 41.48231 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.17
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5