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

• ChemBase编号: 711492
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c2c(nc(c1N1C(c3ncccc3)CCCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCCCC1c1ccccn1
• InChI: InChI=1S/C18H23N7O2/c1-26-12-6-10-20-17-18(22-16-15(21-17)23-27-24-16)25-11-5-3-8-14(25)13-7-2-4-9-19-13/h2,4,7,9,14H,3,5-6,8,10-12H2,1H3,(H,20,21,23)
• InChIKey: KJZREKHRXRBNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.186556
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9569371
• LogD (pH = 7.4): 1.9710656
• Log P: 1.971249
• 摩尔折射率: 105.9457 cm^3
• 极化性: 37.425827 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: -4.4
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6