N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 851790
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c12c(c(nc(n1)C)NCc1nnc(o1)CC)ccs2
• Canonical SMILES: CCc1nnc(o1)CNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C12H13N5OS/c1-3-9-16-17-10(18-9)6-13-11-8-4-5-19-12(8)15-7(2)14-11/h4-5H,3,6H2,1-2H3,(H,13,14,15)
• InChIKey: BRJBUGJIMNOUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.756828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4984833
• LogD (pH = 7.4): 1.6168298
• Log P: 1.6185722
• 摩尔折射率: 75.0795 cm^3
• 极化性: 27.157642 Å^3
• 极化表面积: 76.73 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: 2.54
• LOG S: -3.38
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4