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

• ChemBase编号: 556271
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C19H23N7O2/c1-3-26-12-14(9-15(26)27)11-25(2)19-18(20-10-13-7-5-4-6-8-13)21-16-17(22-19)24-28-23-16/h4-8,14H,3,9-12H2,1-2H3,(H,20,21,23)
• InChIKey: WLZJJEAQKPKEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-({[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• 别名: 4-{[[6-(benzylamino)[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: 16.749586
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5214456
• LogD (pH = 7.4): 1.5214456
• Log P: 1.5214456
• 摩尔折射率: 110.772 cm^3
• 极化性: 38.83335 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -3.23
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6