6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-9H-purine

• ChemBase编号: 752973
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c12c(N3CCN(Cc4nn5c(c4)CNCC5)CC3)ncnc1[nH]cn2
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H21N9/c1-2-25-13(8-17-1)7-12(22-25)9-23-3-5-24(6-4-23)16-14-15(19-10-18-14)20-11-21-16/h7,10-11,17H,1-6,8-9H2,(H,18,19,20,21)
• InChIKey: NMPPJNJOTCDQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-9H-purine
• 别名: 6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.867111
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0119267
• LogD (pH = 7.4): -0.6803671
• Log P: -0.20629327
• 摩尔折射率: 106.5279 cm^3
• 极化性: 35.992405 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -1.54
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3