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

• ChemBase编号: 379967
• 分子式: C13H18N8O
• 平均质量: 302.33502
• 单一同位素质量: 302.16035724
• SMILES: n1c2c(nc(c1N(C)C)N(CCn1nccc1)CC)non2
• Canonical SMILES: CCN(c1nc2nonc2nc1N(C)C)CCn1cccn1
• InChI: InChI=1S/C13H18N8O/c1-4-20(8-9-21-7-5-6-14-21)13-12(19(2)3)15-10-11(16-13)18-22-17-10/h5-7H,4,8-9H2,1-3H3
• InChIKey: ISJFIVPKDBNOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-ethyl-N6,N6-dimethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-ethyl-N6,N6-dimethyl-N5-[2-(pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-ethyl-N',N'-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl][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): 1.5291923
• LogD (pH = 7.4): 1.5293227
• Log P: 1.5293244
• 摩尔折射率: 98.1918 cm^3
• 极化性: 29.601469 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.75
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4