2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 573571
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Cc1nc2n(c1)ccs2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H17N5OS2/c21-13(7-11-9-20-5-6-22-15(20)17-11)16-8-12-10-23-14(18-12)19-3-1-2-4-19/h5-6,9-10H,1-4,7-8H2,(H,16,21)
• InChIKey: DYKGXMCPKBDOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.509378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.882582
• LogD (pH = 7.4): 1.8962349
• Log P: 1.8964119
• 摩尔折射率: 101.9086 cm^3
• 极化性: 33.92762 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5