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

• ChemBase编号: 533009
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12nc(c(nc1non2)NCC1CCOCC1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1NCC1CCOCC1
• InChI: InChI=1S/C15H22N6O2/c1-2-6-21(7-3-1)15-14(16-10-11-4-8-22-9-5-11)17-12-13(18-15)20-23-19-12/h11H,1-10H2,(H,16,17,19)
• InChIKey: WWYGXUWWSBVBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.187353
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5798228
• LogD (pH = 7.4): 1.5798228
• Log P: 1.5798228
• 摩尔折射率: 91.6515 cm^3
• 极化性: 31.71375 Å^3
• 极化表面积: 89.2 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: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.88
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4