1-ethyl-4-({methyl[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 721348
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n1c2c(nc(c1N1CCOCC1)N(CC1CN(C(=O)C1)CC)C)non2
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1N1CCOCC1)C
• InChI: InChI=1S/C16H23N7O3/c1-3-22-10-11(8-12(22)24)9-21(2)15-16(23-4-6-25-7-5-23)18-14-13(17-15)19-26-20-14/h11H,3-10H2,1-2H3
• InChIKey: HOJYJLSQUUHFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({methyl[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({methyl[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-ethyl-4-({methyl[6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.21373776
• LogD (pH = 7.4): 0.21373782
• Log P: 0.21373782
• 摩尔折射率: 99.4687 cm^3
• 极化性: 34.834282 Å^3
• 极化表面积: 100.72 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: 2.36
• LOG S: 0.4
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 4