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

• ChemBase编号: 411639
• 分子式: C12H14N8O
• 平均质量: 286.29256
• 单一同位素质量: 286.12905711
• SMILES: n1c2c(nc(c1N(Cc1nccnc1)C)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(C)C)Cc1cnccn1
• InChI: InChI=1S/C12H14N8O/c1-19(2)11-12(16-10-9(15-11)17-21-18-10)20(3)7-8-6-13-4-5-14-8/h4-6H,7H2,1-3H3
• InChIKey: ZOZDBEVEPITVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5,N6-trimethyl-N6-(pyrazin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5,N5,N6-trimethyl-N6-(pyrazin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N,N,N'-trimethyl-N'-(2-pyrazinylmethyl)[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): 0.31353283
• LogD (pH = 7.4): 0.31353566
• Log P: 0.3135357
• 摩尔折射率: 80.2274 cm^3
• 极化性: 27.409126 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: -0.73
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 3