2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 675850
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H20N4O4/c1-11-9-19(16(24)18-15(11)23)10-13(21)17-7-4-8-20-12(2)5-3-6-14(20)22/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,21)(H,18,23,24)
• InChIKey: FXMOYDFMBRGZCM-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-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0103158
• LogD (pH = 7.4): -1.0113758
• Log P: -1.0103022
• 摩尔折射率: 89.6841 cm^3
• 极化性: 32.93574 Å^3
• 极化表面积: 98.82 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: -0.9
• LOG S: -2.17
• 极化表面积: 105.96 Å^2
• 可自由旋转的化学键: 6