N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 656313
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1c2c(nc(c1N1CCOCC1)N[C@@H](c1ccc(cc1)OC)C)non2
• Canonical SMILES: COc1ccc(cc1)[C@H](Nc1nc2nonc2nc1N1CCOCC1)C
• InChI: InChI=1S/C17H20N6O3/c1-11(12-3-5-13(24-2)6-4-12)18-16-17(23-7-9-25-10-8-23)20-15-14(19-16)21-26-22-15/h3-6,11H,7-10H2,1-2H3,(H,18,19,21)/t11-/m1/s1
• InChIKey: MZWJUCIZPMHYLC-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.164404
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0725462
• LogD (pH = 7.4): 2.0725462
• Log P: 2.0725462
• 摩尔折射率: 100.7851 cm^3
• 极化性: 35.338795 Å^3
• 极化表面积: 98.43 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: 7
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.88
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 4