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

• ChemBase编号: 448207
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C17H22N6O3S/c1-24-8-9-25-12-4-6-23(7-5-12)17-16(18-11-13-3-2-10-27-13)19-14-15(20-17)22-26-21-14/h2-3,10,12H,4-9,11H2,1H3,(H,18,19,21)
• InChIKey: QCOUFZLQYIBZAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210375
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8592349
• LogD (pH = 7.4): 1.8592349
• Log P: 1.8592349
• 摩尔折射率: 107.2375 cm^3
• 极化性: 37.75236 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.72
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 7