1,3-dimethyl-6-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 586828
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: c1(=O)n(c(=O)cc(c2nc(no2)C(C)C)n1C)C
• Canonical SMILES: CC(c1noc(n1)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C11H14N4O3/c1-6(2)9-12-10(18-13-9)7-5-8(16)15(4)11(17)14(7)3/h5-6H,1-4H3
• InChIKey: GOYBJCNDUWTYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77537113
• LogD (pH = 7.4): 0.77537125
• Log P: 0.77537125
• 摩尔折射率: 65.3649 cm^3
• 极化性: 23.58376 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.0
• 极化表面积: 82.92 Å^2
• 可自由旋转的化学键: 2