N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 421242
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12nc(cn1CCS2)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H21N5O2S/c23-16(19-11-14-12-22-6-9-25-17(22)20-14)15(13-2-1-3-18-10-13)21-4-7-24-8-5-21/h1-3,10,12,15H,4-9,11H2,(H,19,23)
• InChIKey: PABWLYDEYCSADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.014108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25184238
• LogD (pH = 7.4): 0.3758383
• Log P: 0.37755057
• 摩尔折射率: 96.4754 cm^3
• 极化性: 37.38173 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -0.87
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5