2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 532448
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n1c(onc1CCNC(=O)CSc1[nH]c(=O)cc(n1)C)c1ccccc1
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c1-11-9-14(23)21-17(19-11)26-10-15(24)18-8-7-13-20-16(25-22-13)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,24)(H,19,21,23)
• InChIKey: GPJFTJKOJZGWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.703132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1512153
• LogD (pH = 7.4): 2.1322322
• Log P: 2.1514642
• 摩尔折射率: 110.5796 cm^3
• 极化性: 37.594204 Å^3
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 7