2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 663834
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: n1c(noc1CCNc1c2c(nc(n1)C)scc2)c1cnccc1
• Canonical SMILES: Cc1nc(NCCc2onc(n2)c2cccnc2)c2c(n1)scc2
• InChI: InChI=1S/C16H14N6OS/c1-10-19-15(12-5-8-24-16(12)20-10)18-7-4-13-21-14(22-23-13)11-3-2-6-17-9-11/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19,20)
• InChIKey: YOJOBZNDTFNEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.538815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.838065
• LogD (pH = 7.4): 2.9787698
• Log P: 2.9808745
• 摩尔折射率: 103.656 cm^3
• 极化性: 34.665035 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.68
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5