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

• ChemBase编号: 755673
• 分子式: C15H14N6O4
• 平均质量: 342.30946
• 单一同位素质量: 342.10765296
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H14N6O4/c1-20(13(23)9-21-6-4-11(22)17-15(21)24)8-12-18-14(19-25-12)10-3-2-5-16-7-10/h2-7H,8-9H2,1H3,(H,17,22,24)
• InChIKey: TVYFCRIHDFXQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.746827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31511095
• LogD (pH = 7.4): -0.31131694
• Log P: -0.3093107
• 摩尔折射率: 96.3761 cm^3
• 极化性: 32.350048 Å^3
• 极化表面积: 121.53 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: 7
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.65
• 极化表面积: 126.98 Å^2
• 可自由旋转的化学键: 5