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

• ChemBase编号: 351478
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: c12nc(c(nc1non2)NCC1(N2CCOCC2)CCCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27N7O3/c1-2-4-18(3-1,25-7-11-27-12-8-25)13-19-16-17(24-5-9-26-10-6-24)21-15-14(20-16)22-28-23-15/h1-13H2,(H,19,20,22)
• InChIKey: QAOFRDFTADNUFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.175537
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.5864965
• LogD (pH = 7.4): 0.9335744
• Log P: 1.167784
• 摩尔折射率: 108.6869 cm^3
• 极化性: 38.751835 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.87
• LOG S: -1.85
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 5