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

• ChemBase编号: 535217
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C15H20N4O4/c1-9(2)5-10-6-11(23-17-10)8-16-14(21)12-7-13(20)19(4)15(22)18(12)3/h6-7,9H,5,8H2,1-4H3,(H,16,21)
• InChIKey: HQSDVWPBCQEGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2089315
• LogD (pH = 7.4): 0.20893413
• Log P: 0.2089345
• 摩尔折射率: 84.087 cm^3
• 极化性: 31.102581 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.31
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 5