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

• ChemBase编号: 850108
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: c12c(nc(c(n1)NCC(=C)C)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NCC(=C)C
• InChI: InChI=1S/C11H16N6O2/c1-7(2)6-13-9-8(12-4-5-18-3)14-10-11(15-9)17-19-16-10/h1,4-6H2,2-3H3,(H,12,14,16)(H,13,15,17)
• InChIKey: SFVAMUASNWTANW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.740477
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6000177
• LogD (pH = 7.4): 0.60003936
• Log P: 0.60003966
• 摩尔折射率: 76.4694 cm^3
• 极化性: 25.579062 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: 3.6
• LOG S: -2.66
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6