2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase编号: 444509
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCCc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-11-9-19(15(22)18-14(11)21)10-13(20)17-7-3-5-12-4-2-6-16-8-12/h2,4,6,8-9H,3,5,7,10H2,1H3,(H,17,20)(H,18,21,22)
• InChIKey: PFJFYSACJZVDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19378634
• LogD (pH = 7.4): -0.10372183
• Log P: -0.10131712
• 摩尔折射率: 79.8383 cm^3
• 极化性: 30.547623 Å^3
• 极化表面积: 91.4 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: -0.43
• LOG S: -1.05
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6