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

• ChemBase编号: 700609
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2nc(no2)COC)CC1
• Canonical SMILES: COCc1noc(n1)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H20N6O2S/c1-23-9-13-20-14(24-21-13)8-17-11-2-5-22(6-3-11)16-15-12(4-7-25-15)18-10-19-16/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3
• InChIKey: XFBRBVMONKMTOZ-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-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): -0.015978254
• LogD (pH = 7.4): 1.457233
• Log P: 1.6559666
• 摩尔折射率: 96.2224 cm^3
• 极化性: 36.809437 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: 1.54
• LOG S: -2.13
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6