N6-(2,2-dimethyloxan-4-yl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 362769
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c12nc(c(nc1non2)NC1CC(OCC1)(C)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C13H20N6O2/c1-13(2)7-8(5-6-20-13)14-11-12(19(3)4)16-10-9(15-11)17-21-18-10/h8H,5-7H2,1-4H3,(H,14,15,17)
• InChIKey: ZIJCSIZQFUBWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(2,2-dimethyloxan-4-yl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-(2,2-dimethyloxan-4-yl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.308685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9660076
• LogD (pH = 7.4): 0.9660076
• Log P: 0.9660076
• 摩尔折射率: 83.7485 cm^3
• 极化性: 28.77031 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.07
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 2