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

• ChemBase编号: 736080
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12nc(c(nc1non2)NCc1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)CNc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C14H16N6O/c1-9-5-4-6-10(7-9)8-15-13-14(20(2)3)17-12-11(16-13)18-21-19-12/h4-7H,8H2,1-3H3,(H,15,16,18)
• InChIKey: PZQLLGLFPYBDTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.769266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5455644
• LogD (pH = 7.4): 2.5455644
• Log P: 2.5455644
• 摩尔折射率: 85.8698 cm^3
• 极化性: 29.046339 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.77
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3