N5-(2-methoxyethyl)-N6-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 345079
• 分子式: C9H11F3N6O2
• 平均质量: 292.2178496
• 单一同位素质量: 292.08955828
• SMILES: c12c(nc(c(n1)NCC(F)(F)F)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NCC(F)(F)F
• InChI: InChI=1S/C9H11F3N6O2/c1-19-3-2-13-5-6(14-4-9(10,11)12)16-8-7(15-5)17-20-18-8/h2-4H2,1H3,(H,13,15,17)(H,14,16,18)
• InChIKey: UKSVLICLDMVKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(2-methoxyethyl)-N6-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-(2-methoxyethyl)-N6-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-(2-methoxyethyl)-N'-(2,2,2-trifluoroethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 13.694894
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.58050287
• LogD (pH = 7.4): 0.5805243
• Log P: 0.5805248
• 摩尔折射率: 68.4748 cm^3
• 极化性: 21.882957 Å^3
• 极化表面积: 97.99 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: 6
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.07
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5