6-[4-(methoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 656707
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H20N6O2S/c1-23-10-11-4-6-22(7-5-11)16-15(17-9-12-3-2-8-25-12)18-13-14(19-16)21-24-20-13/h2-3,8,11H,4-7,9-10H2,1H3,(H,17,18,20)
• InChIKey: CJGMFYHIQMEXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(methoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[4-(methoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(methoxymethyl)-1-piperidinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.211178
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.366811
• LogD (pH = 7.4): 2.366811
• Log P: 2.366811
• 摩尔折射率: 101.012 cm^3
• 极化性: 35.185394 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: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.93
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5