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

• ChemBase编号: 821643
• 分子式: C18H12F3N5OS
• 平均质量: 403.3809896
• 单一同位素质量: 403.07146569
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCc1ccncn1
• InChI: InChI=1S/C18H12F3N5OS/c19-18(20,21)12-3-1-2-11(6-12)14-8-26-15(9-28-17(26)25-14)16(27)23-7-13-4-5-22-10-24-13/h1-6,8-10H,7H2,(H,23,27)
• InChIKey: YYGIBYBVUGPCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.579288
• LogD (pH = 7.4): 2.5809064
• Log P: 2.5809271
• 摩尔折射率: 108.8576 cm^3
• 极化性: 36.519554 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.27
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4