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

• ChemBase编号: 502618
• 分子式: C17H12FN5OS
• 平均质量: 353.3734832
• 单一同位素质量: 353.07465925
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1ncncc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H12FN5OS/c18-12-3-1-2-11(6-12)14-8-23-15(9-25-17(23)22-14)16(24)20-7-13-4-5-19-10-21-13/h1-6,8-10H,7H2,(H,20,24)
• InChIKey: XINRUOCKORLFQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.819202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8441651
• LogD (pH = 7.4): 1.8457601
• Log P: 1.8457805
• 摩尔折射率: 103.1003 cm^3
• 极化性: 35.09939 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 2.28
• LOG S: -5.17
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4