6-(4-fluorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 547662
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H16FN5OS/c1-12(15-7-8-21-11-22-15)24(2)18(26)17-10-27-19-23-16(9-25(17)19)13-3-5-14(20)6-4-13/h3-12H,1-2H3
• InChIKey: WCCJPHNDPXIQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6365979
• LogD (pH = 7.4): 2.6382003
• Log P: 2.6382208
• 摩尔折射率: 112.4909 cm^3
• 极化性: 38.765163 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.77
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4