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

• ChemBase编号: 424735
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: c12c(nc(c(n1)NCC=C)NCc1sccc1)non2
• Canonical SMILES: C=CCNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C12H12N6OS/c1-2-5-13-9-10(14-7-8-4-3-6-20-8)16-12-11(15-9)17-19-18-12/h2-4,6H,1,5,7H2,(H,13,15,17)(H,14,16,18)
• InChIKey: HZNWVFYZBLUNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.245985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0409975
• LogD (pH = 7.4): 2.0410082
• Log P: 2.0410085
• 摩尔折射率: 82.6464 cm^3
• 极化性: 27.600628 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -3.73
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6