N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 618468
• 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)ncnc2c(cs1)C
• Canonical SMILES: COCc1onc(n1)CNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H22N6O2S/c1-11-9-26-16-15(11)19-10-20-17(16)23-5-3-12(4-6-23)18-7-13-21-14(8-24-2)25-22-13/h9-10,12,18H,3-8H2,1-2H3
• InChIKey: UYRVNDLIIMWOAH-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-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 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
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6275597
• LogD (pH = 7.4): 2.0056436
• Log P: 2.1557734
• 摩尔折射率: 101.2636 cm^3
• 极化性: 38.56232 Å^3

Provided by Chembridge

• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.63