6-(2,5-dimethylphenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 498346
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n12c(C(=O)N[C@@H]3[C@H](O)CCC3)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: O[C@@H]1CCC[C@@H]1NC(=O)c1csc2n1cc(n2)c1cc(C)ccc1C
• InChI: InChI=1S/C19H21N3O2S/c1-11-6-7-12(2)13(8-11)15-9-22-16(10-25-19(22)21-15)18(24)20-14-4-3-5-17(14)23/h6-10,14,17,23H,3-5H2,1-2H3,(H,20,24)/t14-,17+/m0/s1
• InChIKey: WMVVQCUZCDDTSI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.468741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.125682
• LogD (pH = 7.4): 3.1272647
• Log P: 3.127285
• 摩尔折射率: 109.9863 cm^3
• 极化性: 38.388462 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.85
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3