4-methyl-6-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 578606
• 分子式: C11H9N5OS
• 平均质量: 259.28706
• 单一同位素质量: 259.05278093
• SMILES: n1c(noc1c1nc(nc(c1)C)N)c1sccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1onc(n1)c1cccs1
• InChI: InChI=1S/C11H9N5OS/c1-6-5-7(14-11(12)13-6)10-15-9(16-17-10)8-3-2-4-18-8/h2-5H,1H3,(H2,12,13,14)
• InChIKey: FTWOGBZRJVZMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.165754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3003867
• LogD (pH = 7.4): 2.3005073
• Log P: 2.300509
• 摩尔折射率: 89.6069 cm^3
• 极化性: 25.834467 Å^3
• 极化表面积: 90.72 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: 1
• Log P: 1.93
• LOG S: -2.74
• 极化表面积: 90.72 Å^2
• 可自由旋转的化学键: 2