2,4-dimethyl-5-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase编号: 644176
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: c1(nc(no1)Cc1cscc1)c1c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C13H12N4OS/c1-8-11(6-14-9(2)15-8)13-16-12(17-18-13)5-10-3-4-19-7-10/h3-4,6-7H,5H2,1-2H3
• InChIKey: AGFFSGFRQXVKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 2,4-dimethyl-5-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6875522
• LogD (pH = 7.4): 2.6877916
• Log P: 2.6877947
• 摩尔折射率: 84.108 cm^3
• 极化性: 27.49582 Å^3
• 极化表面积: 64.7 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: 0
• Log P: 1.62
• LOG S: -2.57
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3