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

• ChemBase编号: 520347
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C15H18N4O4/c1-10-8-19(15(22)18-14(10)21)9-13(20)17-6-11(2)23-12-4-3-5-16-7-12/h3-5,7-8,11H,6,9H2,1-2H3,(H,17,20)(H,18,21,22)
• InChIKey: NXMYUFUWAINFER-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-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56623083
• LogD (pH = 7.4): -0.5004103
• Log P: -0.49839547
• 摩尔折射率: 80.8407 cm^3
• 极化性: 31.267632 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.52
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 6