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

• ChemBase编号: 851870
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1sc2c(c1C)c(NCCc1noc(n1)C1CCCO1)ncn2
• InChI: InChI=1S/C16H19N5O2S/c1-9-10(2)24-16-13(9)14(18-8-19-16)17-6-5-12-20-15(23-21-12)11-4-3-7-22-11/h8,11H,3-7H2,1-2H3,(H,17,18,19)
• InChIKey: QZSKFISXZYEJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.152878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2553124
• LogD (pH = 7.4): 3.2644136
• Log P: 3.2645311
• 摩尔折射率: 94.239 cm^3
• 极化性: 34.41045 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: 2.13
• LOG S: -3.54
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5