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

• ChemBase编号: 454532
• 分子式: C20H21N7O2S
• 平均质量: 423.49144
• 单一同位素质量: 423.14774395
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H21N7O2S/c1-3-14(11-21-7-1)13-28-15-5-8-27(9-6-15)20-19(22-12-16-4-2-10-30-16)23-17-18(24-20)26-29-25-17/h1-4,7,10-11,15H,5-6,8-9,12-13H2,(H,22,23,25)
• InChIKey: QXXFOTKTXGSKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(3-pyridinylmethoxy)-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): 2.352862
• LogD (pH = 7.4): 2.4121857
• Log P: 2.413011
• 摩尔折射率: 118.6497 cm^3
• 极化性: 42.008533 Å^3
• 极化表面积: 102.09 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: 4.01
• LOG S: -5.69
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7