N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 318364
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1c2c(nc(c1N1CCCC1)N(CCn1nccc1)CC)non2
• Canonical SMILES: CCN(c1nc2nonc2nc1N1CCCC1)CCn1cccn1
• InChI: InChI=1S/C15H20N8O/c1-2-21(10-11-23-9-5-6-16-23)14-15(22-7-3-4-8-22)18-13-12(17-14)19-24-20-13/h5-6,9H,2-4,7-8,10-11H2,1H3
• InChIKey: APPDJFZYFYAWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9349897
• LogD (pH = 7.4): 1.9351202
• Log P: 1.9351219
• 摩尔折射率: 105.7328 cm^3
• 极化性: 32.545353 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: 4.05
• LOG S: -2.53
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5