N5-[2-methoxy-2-(thiophen-2-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 427438
• 分子式: C16H16N6O2S2
• 平均质量: 388.46724
• 单一同位素质量: 388.07761578
• SMILES: c12c(nc(c(n1)NCC(c1sccc1)OC)NCc1sccc1)non2
• Canonical SMILES: COC(c1cccs1)CNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H16N6O2S2/c1-23-11(12-5-3-7-26-12)9-18-14-13(17-8-10-4-2-6-25-10)19-15-16(20-14)22-24-21-15/h2-7,11H,8-9H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: VATCCFJKUWGAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[2-methoxy-2-(thiophen-2-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[2-methoxy-2-(thiophen-2-yl)ethyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.100155
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9598827
• LogD (pH = 7.4): 2.9599044
• Log P: 2.9599047
• 摩尔折射率: 105.6999 cm^3
• 极化性: 36.83276 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.92
• LOG S: -4.9
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7