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

• ChemBase编号: 453366
• 分子式: C19H25N7OS
• 平均质量: 399.5131
• 单一同位素质量: 399.18412946
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: C1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C19H25N7OS/c1-2-8-25(9-3-1)14-6-10-26(11-7-14)19-18(20-13-15-5-4-12-28-15)21-16-17(22-19)24-27-23-16/h4-5,12,14H,1-3,6-11,13H2,(H,20,21,23)
• InChIKey: IUVUSASHMBZQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5643986
• LogD (pH = 7.4): 0.7162139
• Log P: 2.8221965
• 摩尔折射率: 115.3116 cm^3
• 极化性: 40.759647 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.83
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5