N-{[6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 636035
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)c1sccc1
• Canonical SMILES: CC(=O)NCc1cc(=O)[nH]c(n1)c1cccs1
• InChI: InChI=1S/C11H11N3O2S/c1-7(15)12-6-8-5-10(16)14-11(13-8)9-3-2-4-17-9/h2-5H,6H2,1H3,(H,12,15)(H,13,14,16)
• InChIKey: PTBKAEOICMYPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-oxo-2-(thiophen-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[6-oxo-2-(thiophen-2-yl)-1H-pyrimidin-4-yl]methyl}acetamide
• 别名: N-{[6-oxo-2-(2-thienyl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.86683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.124933705
• LogD (pH = 7.4): 0.11221034
• Log P: 0.1250994
• 摩尔折射率: 65.3742 cm^3
• 极化性: 24.112339 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.48
• LOG S: -1.92
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3