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

• ChemBase编号: 834300
• 分子式: C12H14N6OS2
• 平均质量: 322.40916
• 单一同位素质量: 322.0670511
• SMILES: c12c(nc(c(n1)NCCSC)NCc1sccc1)non2
• Canonical SMILES: CSCCNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C12H14N6OS2/c1-20-6-4-13-9-10(14-7-8-3-2-5-21-8)16-12-11(15-9)17-19-18-12/h2-3,5H,4,6-7H2,1H3,(H,13,15,17)(H,14,16,18)
• InChIKey: ZPKRBVBATJJEHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.29781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1021194
• LogD (pH = 7.4): 2.1021276
• Log P: 2.1021278
• 摩尔折射率: 90.6096 cm^3
• 极化性: 30.914688 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -4.38
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6