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

• ChemBase编号: 835153
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCC(CC1)c1ccncc1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H23N7O2/c1-26-12-2-7-20-17-18(22-16-15(21-17)23-27-24-16)25-10-5-14(6-11-25)13-3-8-19-9-4-13/h3-4,8-9,14H,2,5-7,10-12H2,1H3,(H,20,21,23)
• InChIKey: HLYFKFIURLFAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.246843
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0860343
• LogD (pH = 7.4): 1.3684427
• Log P: 1.3741708
• 摩尔折射率: 106.7536 cm^3
• 极化性: 37.352898 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: 3.95
• LOG S: -4.65
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6