5,6-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 674709
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H17N5O2S/c1-8-9(2)23-15-12(8)13(17-7-18-15)16-6-11-19-14(22-20-11)10-4-3-5-21-10/h7,10H,3-6H2,1-2H3,(H,16,17,18)
• InChIKey: DQMKBXKGYPMXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.692286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.065776
• LogD (pH = 7.4): 3.0736494
• Log P: 3.0737507
• 摩尔折射率: 89.5396 cm^3
• 极化性: 32.654644 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 4