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

• ChemBase编号: 664646
• 分子式: C19H16FN5O2S
• 平均质量: 397.4260432
• 单一同位素质量: 397.100874
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H16FN5O2S/c1-11-7-17(26)24-16(22-11)5-6-21-18(27)15-10-28-19-23-14(9-25(15)19)12-3-2-4-13(20)8-12/h2-4,7-10H,5-6H2,1H3,(H,21,27)(H,22,24,26)
• InChIKey: UHSBZLKJUDNNNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5930047
• LogD (pH = 7.4): 1.5892268
• Log P: 1.5946764
• 摩尔折射率: 115.6547 cm^3
• 极化性: 39.333557 Å^3
• 极化表面积: 87.86 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.38
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5