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

• ChemBase编号: 353598
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1c2c(nc(c1N1CC(CC1)N(CC)CC)N1CCOCC1)non2
• Canonical SMILES: CCN(C1CCN(C1)c1nc2nonc2nc1N1CCOCC1)CC
• InChI: InChI=1S/C16H25N7O2/c1-3-21(4-2)12-5-6-23(11-12)16-15(22-7-9-24-10-8-22)17-13-14(18-16)20-25-19-13/h12H,3-11H2,1-2H3
• InChIKey: SAEOFZBHXPZPJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.9921856
• LogD (pH = 7.4): -0.74584484
• Log P: 1.4048973
• 摩尔折射率: 99.6082 cm^3
• 极化性: 35.071743 Å^3
• 极化表面积: 83.65 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: 0
• Log P: 3.53
• LOG S: -0.49
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 2