1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 861109
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c2c(nc(c1N1CC(CC1)N(C)C)NC1CCCC1)non2
• Canonical SMILES: CN(C1CCN(C1)c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C15H23N7O/c1-21(2)11-7-8-22(9-11)15-14(16-10-5-3-4-6-10)17-12-13(18-15)20-23-19-12/h10-11H,3-9H2,1-2H3,(H,16,17,19)
• InChIKey: MLQFBUWPFFNCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: N-cyclopentyl-6-[3-(dimethylamino)-1-pyrrolidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.550343
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5792798
• LogD (pH = 7.4): 0.006954491
• Log P: 1.6292181
• 摩尔折射率: 93.2149 cm^3
• 极化性: 32.511635 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -2.86
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3