N5-[2-(diethylamino)ethyl]-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 408729
• 分子式: C14H25N7O2
• 平均质量: 323.394
• 单一同位素质量: 323.20697308
• SMILES: c12c(nc(c(n1)NCCN(CC)CC)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCCN(CC)CC
• InChI: InChI=1S/C14H25N7O2/c1-4-21(5-2)9-8-16-12-11(15-7-6-10-22-3)17-13-14(18-12)20-23-19-13/h4-10H2,1-3H3,(H,15,17,19)(H,16,18,20)
• InChIKey: ZDNBQMZTJNCREB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.591772
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8879998
• LogD (pH = 7.4): -1.4247404
• Log P: 0.41764873
• 摩尔折射率: 95.4064 cm^3
• 极化性: 32.840054 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.05
• LOG S: -2.06
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 7