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

• ChemBase编号: 750756
• 分子式: C21H19FN4OS
• 平均质量: 394.4651632
• 单一同位素质量: 394.12636047
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C)c1ccccn1
• InChI: InChI=1S/C21H19FN4OS/c1-3-18(16-9-4-5-10-23-16)25(2)20(27)19-13-28-21-24-17(12-26(19)21)14-7-6-8-15(22)11-14/h4-13,18H,3H2,1-2H3
• InChIKey: HURURMHYXOTDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-[1-(pyridin-2-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-[1-(pyridin-2-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-(1-pyridin-2-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): 3.8507419
• LogD (pH = 7.4): 3.8663785
• Log P: 3.8665812
• 摩尔折射率: 118.1937 cm^3
• 极化性: 41.47839 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: 3.5
• LOG S: -3.77
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5