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

• ChemBase编号: 766141
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c2c(nc(c1N(CC1CN(C(=O)C1)CC)C)NC1CC1)non2
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1NC1CC1)C
• InChI: InChI=1S/C15H21N7O2/c1-3-22-8-9(6-11(22)23)7-21(2)15-14(16-10-4-5-10)17-12-13(18-15)20-24-19-12/h9-10H,3-8H2,1-2H3,(H,16,17,19)
• InChIKey: IGHWUIIUEXWFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.571056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.262537
• LogD (pH = 7.4): 0.26253706
• Log P: 0.26253706
• 摩尔折射率: 93.3706 cm^3
• 极化性: 32.26584 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.11
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5