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

• ChemBase编号: 503105
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c2c(nc(c1N1CCN(CC1)C1CCCC1)NC1CC1)non2
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C16H23N7O/c1-2-4-12(3-1)22-7-9-23(10-8-22)16-15(17-11-5-6-11)18-13-14(19-16)21-24-20-13/h11-12H,1-10H2,(H,17,18,20)
• InChIKey: WLYIAHCXFXEEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.538223
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7054744
• LogD (pH = 7.4): 1.0679915
• Log P: 1.9750558
• 摩尔折射率: 95.8905 cm^3
• 极化性: 33.627705 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: 3.58
• LOG S: -3.38
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4