N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-propylacetamide

• ChemBase编号: 506732
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(=O)n(CC(=O)N(Cc2ccc(SC)cc2)CCC)cccn1
• Canonical SMILES: CCCN(C(=O)Cn1cccnc1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H21N3O2S/c1-3-10-19(12-14-5-7-15(23-2)8-6-14)16(21)13-20-11-4-9-18-17(20)22/h4-9,11H,3,10,12-13H2,1-2H3
• InChIKey: POXGPPZUVGCWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-propylacetamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxopyrimidin-1-yl)-N-propylacetamide
• 别名: N-[4-(methylthio)benzyl]-2-(2-oxopyrimidin-1(2H)-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 16.190996
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9276829
• LogD (pH = 7.4): 1.927683
• Log P: 1.927683
• 摩尔折射率: 94.3198 cm^3
• 极化性: 35.799267 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7