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

• ChemBase编号: 790422
• 分子式: C19H14F3N5OS
• 平均质量: 417.4075696
• 单一同位素质量: 417.08711575
• SMILES: n12c(C(=O)NC(c3ncncc3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NC(c1ccncn1)C
• InChI: InChI=1S/C19H14F3N5OS/c1-11(14-6-7-23-10-24-14)25-17(28)16-9-29-18-26-15(8-27(16)18)12-2-4-13(5-3-12)19(20,21)22/h2-11H,1H3,(H,25,28)
• InChIKey: PWYIVLDEWZOVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1480484
• LogD (pH = 7.4): 3.1496706
• Log P: 3.1496913
• 摩尔折射率: 113.3515 cm^3
• 极化性: 38.338154 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: 3.33
• LOG S: -6.55
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4