4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 724996
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: n1c2c(nc(c1N1CC(=O)N(CC1)c1ccccc1)NC1CC1)non2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C17H17N7O2/c25-13-10-23(8-9-24(13)12-4-2-1-3-5-12)17-16(18-11-6-7-11)19-14-15(20-17)22-26-21-14/h1-5,11H,6-10H2,(H,18,19,21)
• InChIKey: HNQPLISXYXOBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-phenylpiperazin-2-one
• 别名: 4-[6-(cyclopropylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.340139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3780607
• LogD (pH = 7.4): 1.3780606
• Log P: 1.3780607
• 摩尔折射率: 98.936 cm^3
• 极化性: 34.447067 Å^3
• 极化表面积: 100.28 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: 4.29
• LOG S: -4.45
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4