6-methyl-2-({[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 780777
• 分子式: C12H10N4O2S2
• 平均质量: 306.3634
• 单一同位素质量: 306.02451758
• SMILES: n1c(noc1CSc1[nH]c(=O)cc(n1)C)c1cscc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)SCc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H10N4O2S2/c1-7-4-9(17)14-12(13-7)20-6-10-15-11(16-18-10)8-2-3-19-5-8/h2-5H,6H2,1H3,(H,13,14,17)
• InChIKey: PUJAKPIELKTMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.7044115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.730083
• LogD (pH = 7.4): 2.711154
• Log P: 2.7303312
• 摩尔折射率: 90.3083 cm^3
• 极化性: 29.56432 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.36
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4