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

• ChemBase编号: 750076
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nc2nonc2nc1NC1CCCC1)CCn1cccn1
• InChI: InChI=1S/C16H22N8O/c1-2-23(10-11-24-9-5-8-17-24)16-15(18-12-6-3-4-7-12)19-13-14(20-16)22-25-21-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,18,19,21)
• InChIKey: ACTSDJNOEGYDOG-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 17.551792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2486281
• LogD (pH = 7.4): 2.2487588
• Log P: 2.2487605
• 摩尔折射率: 110.3702 cm^3
• 极化性: 34.375065 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.84
• LOG S: -3.75
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6