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

• ChemBase编号: 357290
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12nc(c(nc1non2)NC1CC1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nc2nonc2nc1NC1CC1)CCn1cccn1
• InChI: InChI=1S/C14H18N8O/c1-2-21(8-9-22-7-3-6-15-22)14-13(16-10-4-5-10)17-11-12(18-14)20-23-19-11/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,17,19)
• InChIKey: HMLDJZDACZPAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-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-cyclopropyl-N5-ethyl-N5-[2-(pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopropyl-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: 17.545042
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.359491
• LogD (pH = 7.4): 1.3596215
• Log P: 1.3596232
• 摩尔折射率: 101.1682 cm^3
• 极化性: 30.717947 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: 3.72
• LOG S: -3.09
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6