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

• ChemBase编号: 775389
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C17H27N7O2/c1-25-12-4-7-18-16-17(20-15-14(19-16)21-26-22-15)24-10-5-13(6-11-24)23-8-2-3-9-23/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: PDAINDXMGIVODF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.246414
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.660736
• LogD (pH = 7.4): -1.4783797
• Log P: 0.75325763
• 摩尔折射率: 105.117 cm^3
• 极化性: 36.90281 Å^3
• 极化表面积: 92.44 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: 3.44
• LOG S: -3.17
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6