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

• ChemBase编号: 325775
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H22N6O2S/c1-24-10-14-21-15(25-22-14)2-6-18-12-3-7-23(8-4-12)17-16-13(5-9-26-16)19-11-20-17/h5,9,11-12,18H,2-4,6-8,10H2,1H3
• InChIKey: QTPAQOZEYGJLKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4231682
• LogD (pH = 7.4): -0.1626771
• Log P: 1.8467469
• 摩尔折射率: 100.9218 cm^3
• 极化性: 38.56902 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.38
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7