2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 422875
• 分子式: C15H21F3N4O2S
• 平均质量: 378.4130496
• 单一同位素质量: 378.13373159
• SMILES: N1(C(CC(=O)NCC(F)(F)F)COCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCOCC1CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2S/c1-2-25-14-19-6-11(7-20-14)8-22-3-4-24-9-12(22)5-13(23)21-10-15(16,17)18/h6-7,12H,2-5,8-10H2,1H3,(H,21,23)
• InChIKey: GBHQNEIXRJLKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(4-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-morpholinyl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.456113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0829719
• LogD (pH = 7.4): 1.4677533
• Log P: 1.4792577
• 摩尔折射率: 90.4654 cm^3
• 极化性: 33.94916 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7