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

• ChemBase编号: 384923
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CC1CN(C(=O)C1)CC)C)non2
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1N1CCCCC1)C
• InChI: InChI=1S/C17H25N7O2/c1-3-23-11-12(9-13(23)25)10-22(2)16-17(24-7-5-4-6-8-24)19-15-14(18-16)20-26-21-15/h12H,3-11H2,1-2H3
• InChIKey: LDZJYRGBGPWXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.12
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.2826043
• LogD (pH = 7.4): 1.2826043
• Log P: 1.2826043
• 摩尔折射率: 102.5362 cm^3
• 极化性: 35.919453 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7