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

• ChemBase编号: 401313
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c12nc(c(nc1non2)NCCOC)N(CCOc1ccccc1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CCOc1ccccc1)C
• InChI: InChI=1S/C16H20N6O3/c1-22(9-11-24-12-6-4-3-5-7-12)16-15(17-8-10-23-2)18-13-14(19-16)21-25-20-13/h3-7H,8-11H2,1-2H3,(H,17,18,20)
• InChIKey: GLHSUALEHCMILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.911587
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9047439
• LogD (pH = 7.4): 1.9047439
• Log P: 1.9047439
• 摩尔折射率: 97.8117 cm^3
• 极化性: 34.227627 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 8