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

• ChemBase编号: 468493
• 分子式: C20H21F3N4OS
• 平均质量: 422.4671496
• 单一同位素质量: 422.13881697
• SMILES: n12c(C(=O)N(CC3N(CCC3)C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1CCCC1CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H21F3N4OS/c1-25-9-3-4-15(25)10-26(2)18(28)17-12-29-19-24-16(11-27(17)19)13-5-7-14(8-6-13)20(21,22)23/h5-8,11-12,15H,3-4,9-10H2,1-2H3
• InChIKey: WIMOQNNYGHSPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64457333
• LogD (pH = 7.4): 2.414468
• Log P: 3.4063776
• 摩尔折射率: 118.2299 cm^3
• 极化性: 40.47684 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.64
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4