N,N-dimethyl-1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 792575
• 分子式: C19H19F3N4OS
• 平均质量: 408.4405696
• 单一同位素质量: 408.12316691
• SMILES: n12c(C(=O)N3CC(CC3)N(C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4OS/c1-24(2)14-6-7-25(9-14)17(27)16-11-28-18-23-15(10-26(16)18)12-4-3-5-13(8-12)19(20,21)22/h3-5,8,10-11,14H,6-7,9H2,1-2H3
• InChIKey: GCUWPQFDUKLSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20875709
• LogD (pH = 7.4): 1.4631529
• Log P: 2.889015
• 摩尔折射率: 113.5853 cm^3
• 极化性: 38.652775 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 3.17
• LOG S: -4.92
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2