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

• ChemBase编号: 623696
• 分子式: C13H10F3N5OS
• 平均质量: 341.3116096
• 单一同位素质量: 341.05581563
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2nc3n(c2)ccs3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N5OS/c1-7-4-9(13(14,15)16)20-10(18-7)5-17-11(22)8-6-21-2-3-23-12(21)19-8/h2-4,6H,5H2,1H3,(H,17,22)
• InChIKey: GDARBGSYTLJAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0127356
• LogD (pH = 7.4): 2.012774
• Log P: 2.0127747
• 摩尔折射率: 88.0963 cm^3
• 极化性: 27.649618 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4