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

• ChemBase编号: 370591
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CCc1c([nH]nc1C)C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N8O/c1-11-13(12(2)21-20-11)7-10-24(3)16-17(25-8-5-4-6-9-25)19-15-14(18-16)22-26-23-15/h4-10H2,1-3H3,(H,20,21)
• InChIKey: LGJJDAXFFUDGJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273823
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4378867
• LogD (pH = 7.4): 2.4415052
• Log P: 2.4415514
• 摩尔折射率: 105.389 cm^3
• 极化性: 36.05474 Å^3
• 极化表面积: 99.86 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: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.92
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5