1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 447760
• 分子式: C17H19N7O2S
• 平均质量: 385.44346
• 单一同位素质量: 385.13209388
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(C(=O)c3sccc3)CC1)non2
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H19N7O2S/c25-17(12-4-3-11-27-12)24-9-7-23(8-10-24)16-15(22-5-1-2-6-22)18-13-14(19-16)21-26-20-13/h3-4,11H,1-2,5-10H2
• InChIKey: RUNBHVVLGUFFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(thiophene-2-carbonyl)piperazine
• 别名: 5-(1-pyrrolidinyl)-6-[4-(2-thienylcarbonyl)-1-piperazinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1898026
• LogD (pH = 7.4): 2.1898026
• Log P: 2.1898026
• 摩尔折射率: 105.8735 cm^3
• 极化性: 36.66796 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.53
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3