N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 614614
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N5OS/c1-4-11-18-10(19-20-11)5-6-15-13-12-8(2)9(3)21-14(12)17-7-16-13/h7H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: XETPHTRYNJESLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.152878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5840669
• LogD (pH = 7.4): 3.5931683
• Log P: 3.5932856
• 摩尔折射率: 85.1262 cm^3
• 极化性: 30.661318 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.1
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5