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

• ChemBase编号: 695993
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H27N7O2/c1-25-12-4-7-18-16-17(20-15-14(19-16)21-26-22-15)24-10-8-23(9-11-24)13-5-2-3-6-13/h13H,2-12H2,1H3,(H,18,19,21)
• InChIKey: XLQWJLPZVCNQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclopentylpiperazin-1-yl)-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(4-cyclopentylpiperazin-1-yl)-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(4-cyclopentyl-1-piperazinyl)-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.231503
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1586504
• LogD (pH = 7.4): 0.6147966
• Log P: 1.5224755
• 摩尔折射率: 104.5882 cm^3
• 极化性: 36.902775 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.22
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6