2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[1-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 484710
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2S/c1-3-12(11-4-6-16-7-5-11)18-14(21)9-22-15-17-10(2)8-13(20)19-15/h4-8,12H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)
• InChIKey: UNUIMAHUPYBGIW-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-[1-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[1-(pyridin-4-yl)propyl]acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(1-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.7032175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98774475
• LogD (pH = 7.4): 1.0759627
• Log P: 1.0961903
• 摩尔折射率: 87.4377 cm^3
• 极化性: 33.12401 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.08
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6