2-(6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 326712
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C14H16N4O2/c1-2-12(10-3-5-15-6-4-10)18-13(19)7-11-8-16-9-17-14(11)20/h3-6,8-9,12H,2,7H2,1H3,(H,18,19)(H,16,17,20)
• InChIKey: LQKGAMQOCAUTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(4-oxo-3H-pyrimidin-5-yl)-N-[1-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.37803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28358266
• LogD (pH = 7.4): -0.18089391
• Log P: -0.17527372
• 摩尔折射率: 73.6001 cm^3
• 极化性: 28.19296 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -0.45
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5