N-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-propylpiperidin-4-amine

• ChemBase编号: 389757
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c2c(nc(c1N1CCCCC1)NC1CCN(CC1)CCC)non2
• Canonical SMILES: CCCN1CCC(CC1)Nc1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C17H27N7O/c1-2-8-23-11-6-13(7-12-23)18-16-17(24-9-4-3-5-10-24)20-15-14(19-16)21-25-22-15/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: GSPSTSQYDXKCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.414875
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1551948
• LogD (pH = 7.4): 0.42026225
• Log P: 2.0641725
• 摩尔折射率: 103.0817 cm^3
• 极化性: 36.178467 Å^3
• 极化表面积: 83.21 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: 4.93
• LOG S: -3.71
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3