N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 767222
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12n(cc(n1)CCNC(=O)C1CN(C(=O)C1)Cc1ncccc1)ccs2
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H19N5O2S/c24-16-9-13(10-23(16)11-14-3-1-2-5-19-14)17(25)20-6-4-15-12-22-7-8-26-18(22)21-15/h1-3,5,7-8,12-13H,4,6,9-11H2,(H,20,25)
• InChIKey: QXXPAOCFETVDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.025646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14627725
• LogD (pH = 7.4): -0.10978836
• Log P: -0.10931256
• 摩尔折射率: 108.1371 cm^3
• 极化性: 37.136555 Å^3
• 极化表面积: 79.6 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: 0.62
• LOG S: -1.12
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6