N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 442674
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)F)(C)C)C
• InChI: InChI=1S/C19H23FN4OS/c1-19(2,12-23(3)4)11-21-17(25)16-10-26-18-22-15(9-24(16)18)13-5-7-14(20)8-6-13/h5-10H,11-12H2,1-4H3,(H,21,25)
• InChIKey: UMACTSPQATVNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3189768
• LogD (pH = 7.4): 1.1002177
• Log P: 3.0136251
• 摩尔折射率: 113.9894 cm^3
• 极化性: 39.834393 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: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.58
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5