N-(2-fluoroethyl)-2-{4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 517993
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)C(CC(=O)NCCF)COCC1
• Canonical SMILES: FCCNC(=O)CC1COCCN1C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H19FN4O3S/c18-3-4-19-15(23)8-13-11-25-6-5-22(13)17(24)12-9-20-16(21-10-12)14-2-1-7-26-14/h1-2,7,9-10,13H,3-6,8,11H2,(H,19,23)
• InChIKey: JYBZEESJELEOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-2-{4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(2-fluoroethyl)-2-{4-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• 别名: N-(2-fluoroethyl)-2-(4-{[2-(2-thienyl)-5-pyrimidinyl]carbonyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.326528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39807457
• LogD (pH = 7.4): 0.39807478
• Log P: 0.39807484
• 摩尔折射率: 104.7429 cm^3
• 极化性: 36.05937 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.29
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5