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

• ChemBase编号: 341976
• 分子式: C12H13N5O2S
• 平均质量: 291.32892
• 单一同位素质量: 291.07899568
• SMILES: c12c(nc(nc1ccs2)C)NCCOc1nonc1C
• Canonical SMILES: Cc1nc(NCCOc2nonc2C)c2c(n1)ccs2
• InChI: InChI=1S/C12H13N5O2S/c1-7-12(17-19-16-7)18-5-4-13-11-10-9(3-6-20-10)14-8(2)15-11/h3,6H,4-5H2,1-2H3,(H,13,14,15)
• InChIKey: NAPXITPXSABLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.883099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0669222
• LogD (pH = 7.4): 2.155068
• Log P: 2.1563165
• 摩尔折射率: 76.6499 cm^3
• 极化性: 28.511106 Å^3
• 极化表面积: 85.96 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: 2.95
• LOG S: -3.92
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5