N5,N5,N6-trimethyl-N6-(pyrimidin-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 789519
• 分子式: C12H14N8O
• 平均质量: 286.29256
• 单一同位素质量: 286.12905711
• SMILES: n1c2c(nc(c1N(Cc1ncncc1)C)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(C)C)Cc1ccncn1
• InChI: InChI=1S/C12H14N8O/c1-19(2)11-12(16-10-9(15-11)17-21-18-10)20(3)6-8-4-5-13-7-14-8/h4-5,7H,6H2,1-3H3
• InChIKey: BTTQBWCJKKDKDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.82534724
• LogD (pH = 7.4): 0.8253699
• Log P: 0.8253702
• 摩尔折射率: 81.2055 cm^3
• 极化性: 27.412447 Å^3
• 极化表面积: 96.96 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: 2.0
• LOG S: -0.74
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 3