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

• ChemBase编号: 733861
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c2c(nc(c1N1CCCCC1)NC(Cn1nc(cc1C)C)C)non2
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C17H24N8O/c1-11-9-13(3)25(21-11)10-12(2)18-16-17(24-7-5-4-6-8-24)20-15-14(19-16)22-26-23-15/h9,12H,4-8,10H2,1-3H3,(H,18,19,22)
• InChIKey: GUZQGHDTUSXVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.671425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1321626
• LogD (pH = 7.4): 2.135086
• Log P: 2.1351235
• 摩尔折射率: 115.5104 cm^3
• 极化性: 36.053066 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: 4.85
• LOG S: -4.58
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5