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

• ChemBase编号: 405261
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c2c(nc(c1N(CC1CN(C(=O)C1)CC)C)NC1CCCC1)non2
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C17H25N7O2/c1-3-24-10-11(8-13(24)25)9-23(2)17-16(18-12-6-4-5-7-12)19-14-15(20-17)22-26-21-14/h11-12H,3-10H2,1-2H3,(H,18,19,21)
• InChIKey: WZLNHLCUMSGEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-({[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• 别名: 4-{[[6-(cyclopentylamino)[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: 17.577824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1516744
• LogD (pH = 7.4): 1.1516744
• Log P: 1.1516744
• 摩尔折射率: 102.5726 cm^3
• 极化性: 35.919754 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: 4.12
• LOG S: -2.83
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5