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

• ChemBase编号: 348705
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1ncccc1C
• Canonical SMILES: Cc1cccnc1CCNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C20H17FN4OS/c1-13-5-4-9-22-16(13)8-10-23-19(26)18-12-27-20-24-17(11-25(18)20)14-6-2-3-7-15(14)21/h2-7,9,11-12H,8,10H2,1H3,(H,23,26)
• InChIKey: WFNDIVMPQCWMPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.169615
• LogD (pH = 7.4): 3.3000882
• Log P: 3.3020525
• 摩尔折射率: 114.0197 cm^3
• 极化性: 39.57115 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: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.29
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5