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

• ChemBase编号: 527467
• 分子式: C14H12F3N5OS
• 平均质量: 355.3381896
• 单一同位素质量: 355.07146569
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nc3n(c2)ccs3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5OS/c1-8-6-10(14(15,16)17)21-11(19-8)2-3-18-12(23)9-7-22-4-5-24-13(22)20-9/h4-7H,2-3H2,1H3,(H,18,23)
• InChIKey: SOEHMRZQFVWABX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.203505
• LogD (pH = 7.4): 2.2035544
• Log P: 2.203555
• 摩尔折射率: 92.7957 cm^3
• 极化性: 29.446348 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4