1,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 542905
• 分子式: C12H15N5O5
• 平均质量: 309.278
• 单一同位素质量: 309.10731861
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCOc1nonc1C)C
• Canonical SMILES: Cc1nonc1OCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H15N5O5/c1-7-11(15-22-14-7)21-5-4-13-10(19)8-6-9(18)17(3)12(20)16(8)2/h6H,4-5H2,1-3H3,(H,13,19)
• InChIKey: QAIIYEIZHPOQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.158611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4048564
• LogD (pH = 7.4): -1.4048564
• Log P: -1.4048563
• 摩尔折射率: 75.6147 cm^3
• 极化性: 27.413141 Å^3
• 极化表面积: 117.87 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: -0.4
• LOG S: -2.42
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 5