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

• ChemBase编号: 354679
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12nc(c(nc1non2)NCCc1cn(nc1)C)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CCNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C14H18N8O/c1-21-9-10(8-16-21)4-5-15-13-14(22-6-2-3-7-22)18-12-11(17-13)19-23-20-12/h8-9H,2-7H2,1H3,(H,15,17,19)
• InChIKey: QUWVVLZWMSJSLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.114214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1543425
• LogD (pH = 7.4): 1.1544602
• Log P: 1.1544616
• 摩尔折射率: 102.028 cm^3
• 极化性: 30.643501 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.21
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5