N-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 578028
• 分子式: C19H21F3N4OS
• 平均质量: 410.4564496
• 单一同位素质量: 410.13881697
• SMILES: n12c(C(=O)NC(CN(C)C)(C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)(C)C)C
• InChI: InChI=1S/C19H21F3N4OS/c1-18(2,11-25(3)4)24-16(27)15-10-28-17-23-14(9-26(15)17)12-6-5-7-13(8-12)19(20,21)22/h5-10H,11H2,1-4H3,(H,24,27)
• InChIKey: UGHHGKFIKYDMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-1,1-dimethylethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.232297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23083912
• LogD (pH = 7.4): 1.8427926
• Log P: 3.4142885
• 摩尔折射率: 115.179 cm^3
• 极化性: 39.361546 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.01
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5