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

• ChemBase编号: 383100
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c1-10-8-13(23)20-17(19-10)26-11(2)15(24)18-9-14-21-22-16(25-14)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,18,24)(H,19,20,23)
• InChIKey: QJDOWGGIPVPRKT-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-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.695575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0226605
• LogD (pH = 7.4): 1.0039557
• Log P: 1.0229061
• 摩尔折射率: 110.4999 cm^3
• 极化性: 37.594257 Å^3
• 极化表面积: 109.48 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: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 6