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

• ChemBase编号: 466659
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C17H21N5O2S/c1-11-18-13-6-9-25-15(13)16(19-11)22-7-3-4-12(10-22)17-20-14(21-24-17)5-8-23-2/h6,9,12H,3-5,7-8,10H2,1-2H3
• InChIKey: LZZCJYWQDVOCIS-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-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4292824
• LogD (pH = 7.4): 3.4995234
• Log P: 3.5004978
• 摩尔折射率: 97.5331 cm^3
• 极化性: 36.8863 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: 1.81
• LOG S: -4.95
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5