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

• ChemBase编号: 444712
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12n(cc(n1)CNC(=O)C(N1CCOCC1)c1cnccc1)c(cs2)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cn2c(n1)scc2C
• InChI: InChI=1S/C18H21N5O2S/c1-13-12-26-18-21-15(11-23(13)18)10-20-17(24)16(14-3-2-4-19-9-14)22-5-7-25-8-6-22/h2-4,9,11-12,16H,5-8,10H2,1H3,(H,20,24)
• InChIKey: JBTVKDVRPHACOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.31488913
• LogD (pH = 7.4): 0.409341
• Log P: 0.410654
• 摩尔折射率: 110.7616 cm^3
• 极化性: 38.044773 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.015867
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.31
• LOG S: -1.73
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5