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

• ChemBase编号: 325163
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1c2c(nc(c1N1CCCCC1)NC(c1c(nn(c1)C)C)C)non2
• Canonical SMILES: Cn1nc(c(c1)C(Nc1nc2nonc2nc1N1CCCCC1)C)C
• InChI: InChI=1S/C16H22N8O/c1-10(12-9-23(3)20-11(12)2)17-15-16(24-7-5-4-6-8-24)19-14-13(18-15)21-25-22-14/h9-10H,4-8H2,1-3H3,(H,17,18,21)
• InChIKey: IUABMIDOCJESIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.026224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8576362
• LogD (pH = 7.4): 1.8583058
• Log P: 1.8583143
• 摩尔折射率: 110.8843 cm^3
• 极化性: 34.29411 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.83
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4