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

• ChemBase编号: 848343
• 分子式: C20H25N7O2S
• 平均质量: 427.5232
• 单一同位素质量: 427.17904408
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H25N7O2S/c28-20(27-8-2-1-3-9-27)14-6-10-26(11-7-14)19-18(21-13-15-5-4-12-30-15)22-16-17(23-19)25-29-24-16/h4-5,12,14H,1-3,6-11,13H2,(H,21,22,24)
• InChIKey: DCFMKBMSGLWGGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.19

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.211056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.50891
• LogD (pH = 7.4): 2.5089107
• Log P: 2.5089107
• 摩尔折射率: 119.858 cm^3
• 极化性: 42.33548 Å^3
• 极化表面积: 100.28 Å^2