3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 614960
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(N3CC(c4nc(no4)CCOC)CCC3)ncnc1sc(c2)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-8-13-15(18-10-19-17(13)25-11)22-6-3-4-12(9-22)16-20-14(21-24-16)5-7-23-2/h8,10,12H,3-7,9H2,1-2H3
• InChIKey: COFMIDRNVVIGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5300736
• LogD (pH = 7.4): 3.540359
• Log P: 3.5404918
• 摩尔折射率: 98.2896 cm^3
• 极化性: 36.248367 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.79
• LOG S: -3.35
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5