N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 403863
• 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)Cc1ccncc1)ccs2
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H19N5O2S/c24-16-9-14(11-23(16)10-13-1-4-19-5-2-13)17(25)20-6-3-15-12-22-7-8-26-18(22)21-15/h1-2,4-5,7-8,12,14H,3,6,9-11H2,(H,20,25)
• InChIKey: FUWBFLYHNRFTSB-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-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.018191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31971073
• LogD (pH = 7.4): -0.19265287
• Log P: -0.19078444
• 摩尔折射率: 108.6593 cm^3
• 极化性: 37.135483 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