N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 519703
• 分子式: C14H15N5O2S2
• 平均质量: 349.4312
• 单一同位素质量: 349.06671675
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C14H15N5O2S2/c20-12(11-8-19-3-6-22-14(19)17-11)15-7-10-9-23-13(16-10)18-1-4-21-5-2-18/h3,6,8-9H,1-2,4-5,7H2,(H,15,20)
• InChIKey: ORDVSLGAHINYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2915595
• LogD (pH = 7.4): 1.2919437
• Log P: 1.2919487
• 摩尔折射率: 99.3907 cm^3
• 极化性: 32.653378 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.57
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4