5-methyl-1-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 570777
• 分子式: C12H10N4O3S
• 平均质量: 290.2978
• 单一同位素质量: 290.0473612
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(no1)c1cscc1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H10N4O3S/c1-7-4-16(12(18)14-11(7)17)5-9-13-10(15-19-9)8-2-3-20-6-8/h2-4,6H,5H2,1H3,(H,14,17,18)
• InChIKey: FROKJCYBEXCIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.002453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8071921
• LogD (pH = 7.4): 1.8061315
• Log P: 1.8072056
• 摩尔折射率: 82.2957 cm^3
• 极化性: 27.014256 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.8
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3