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

• ChemBase编号: 781945
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c2c(nc(c1N1C(c3cnccc3)CCCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H23N7O2/c1-26-11-5-9-20-17-18(22-16-15(21-17)23-27-24-16)25-10-3-2-7-14(25)13-6-4-8-19-12-13/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,20,21,23)
• InChIKey: YVACKMMRBQLXST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.195826
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6689531
• LogD (pH = 7.4): 1.7366343
• Log P: 1.7375879
• 摩尔折射率: 106.3928 cm^3
• 极化性: 37.424957 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.07
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6