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

• ChemBase编号: 695008
• 分子式: C18H14FN5O2S
• 平均质量: 383.3994632
• 单一同位素质量: 383.08522393
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C18H14FN5O2S/c19-13-4-2-1-3-12(13)14-8-24-15(9-27-18(24)23-14)17(26)20-6-5-11-7-16(25)22-10-21-11/h1-4,7-10H,5-6H2,(H,20,26)(H,21,22,25)
• InChIKey: OQRQBTZEZVNDMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3724215
• LogD (pH = 7.4): 2.3736496
• Log P: 2.3736854
• 摩尔折射率: 110.0941 cm^3
• 极化性: 37.581367 Å^3
• 极化表面积: 92.41 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5