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

• ChemBase编号: 587955
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1csc2n1cc(n2)c1ccccc1F)C)c1ccccn1
• InChI: InChI=1S/C20H17FN4OS/c1-13(16-9-5-6-10-22-16)24(2)19(26)18-12-27-20-23-17(11-25(18)20)14-7-3-4-8-15(14)21/h3-13H,1-2H3
• InChIKey: VQZUKSDADCMUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-methyl-N-(1-pyridin-2-ylethyl)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): 3.328309
• LogD (pH = 7.4): 3.343857
• Log P: 3.3440588
• 摩尔折射率: 113.6697 cm^3
• 极化性: 39.644604 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.62
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4