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

• ChemBase编号: 568970
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12nc(c(nc1non2)NCCCCCN1CCOCC1)N1CCCC1
• Canonical SMILES: C(CCN1CCOCC1)CCNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H27N7O2/c1(3-7-23-10-12-25-13-11-23)2-6-18-16-17(24-8-4-5-9-24)20-15-14(19-16)21-26-22-15/h1-13H2,(H,18,19,21)
• InChIKey: SYCMRHRSPNZLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387476
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6680172
• LogD (pH = 7.4): 1.0437397
• Log P: 1.5355024
• 摩尔折射率: 104.9616 cm^3
• 极化性: 36.902813 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.86
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8