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

• ChemBase编号: 381149
• 分子式: C19H14F3N5OS
• 平均质量: 417.4075696
• 单一同位素质量: 417.08711575
• SMILES: n12c(C(=O)N(Cc3ncncc3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C19H14F3N5OS/c1-26(8-14-6-7-23-11-24-14)17(28)16-10-29-18-25-15(9-27(16)18)12-2-4-13(5-3-12)19(20,21)22/h2-7,9-11H,8H2,1H3
• InChIKey: ANPQZMWFDPUCRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8029857
• LogD (pH = 7.4): 2.8045826
• Log P: 2.804603
• 摩尔折射率: 113.7543 cm^3
• 极化性: 38.338387 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.38
• LOG S: -5.46
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4