N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 372872
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2nc(no2)COC)CC1
• Canonical SMILES: COCc1noc(n1)CNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H22N6O2S/c1-11-19-16(13-5-8-26-17(13)20-11)23-6-3-12(4-7-23)18-9-15-21-14(10-24-2)22-25-15/h5,8,12,18H,3-4,6-7,9-10H2,1-2H3
• InChIKey: XIGWTKQHMZVWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44970015
• LogD (pH = 7.4): 2.022754
• Log P: 2.2229507
• 摩尔折射率: 101.1714 cm^3
• 极化性: 37.930283 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.7
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6