N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 746149
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12c(N3CCC(NCc4nc(on4)COC)CC3)ncnc1sc(c2)C
• Canonical SMILES: COCc1onc(n1)CNC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H22N6O2S/c1-11-7-13-16(19-10-20-17(13)26-11)23-5-3-12(4-6-23)18-8-14-21-15(9-24-2)25-22-14/h7,10,12,18H,3-6,8-9H2,1-2H3
• InChIKey: PUWUZSBABDQKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(6-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): 0.7626709
• LogD (pH = 7.4): 2.1459599
• Log P: 2.2961574
• 摩尔折射率: 101.6033 cm^3
• 极化性: 37.92652 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: 1.09
• LOG S: -1.85
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6