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

• ChemBase编号: 550969
• 分子式: C19H31N7O3
• 平均质量: 405.49454
• 单一同位素质量: 405.24883789
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H31N7O3/c1-14(25-9-12-28-13-10-25)15-4-7-26(8-5-15)19-18(20-6-3-11-27-2)21-16-17(22-19)24-29-23-16/h14-15H,3-13H2,1-2H3,(H,20,21,23)
• InChIKey: AHNYUPZATWZACA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.246967
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.7228822
• LogD (pH = 7.4): 0.048142165
• Log P: 1.0061355
• 摩尔折射率: 115.8873 cm^3
• 极化性: 41.294327 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.81
• LOG S: -2.75
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 7