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

• ChemBase编号: 618729
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1nc(no1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C15H21N5O4/c1-8(2)6-11-17-14(24-18-11)9(3)16-13(22)10-7-12(21)20(5)15(23)19(10)4/h7-9H,6H2,1-5H3,(H,16,22)
• InChIKey: GKQRIMLXROBIAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.321036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0028956
• LogD (pH = 7.4): 1.002891
• Log P: 1.0028957
• 摩尔折射率: 87.2374 cm^3
• 极化性: 32.108177 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 112.02 Å^2
• 可自由旋转的化学键: 5