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

• ChemBase编号: 720347
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1occc1)non2
• Canonical SMILES: C(Nc1nc2nonc2nc1NC1CC1)Cc1ccco1
• InChI: InChI=1S/C13H14N6O2/c1-2-9(20-7-1)5-6-14-10-11(15-8-3-4-8)17-13-12(16-10)18-21-19-13/h1-2,7-8H,3-6H2,(H,14,16,18)(H,15,17,19)
• InChIKey: AQAXKNHOKDRRPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531769
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9826317
• LogD (pH = 7.4): 0.9826479
• Log P: 0.98264813
• 摩尔折射率: 81.0613 cm^3
• 极化性: 27.124456 Å^3
• 极化表面积: 101.9 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: 6
• 质子供体: 2
• Log P: 4.2
• LOG S: -3.43
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6