N5,N5,N6-trimethyl-N6-[(1-methyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 533782
• 分子式: C12H16N8O
• 平均质量: 288.30844
• 单一同位素质量: 288.14470717
• SMILES: n1c2c(nc(c1N(Cc1cn(nc1)C)C)N(C)C)non2
• Canonical SMILES: Cn1ncc(c1)CN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C12H16N8O/c1-18(2)11-12(15-10-9(14-11)16-21-17-10)19(3)6-8-5-13-20(4)7-8/h5,7H,6H2,1-4H3
• InChIKey: ULODRZVAUMDBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0951886
• LogD (pH = 7.4): 1.0952677
• Log P: 1.0952687
• 摩尔折射率: 93.9668 cm^3
• 极化性: 27.772024 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.61
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 3