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

• ChemBase编号: 423172
• 分子式: C18H18FN7O2
• 平均质量: 383.3796232
• 单一同位素质量: 383.15060107
• SMILES: n1c2c(nc(c1N1CC(=O)N(Cc3ccc(F)cc3)CC1)NC1CC1)non2
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H18FN7O2/c19-12-3-1-11(2-4-12)9-25-7-8-26(10-14(25)27)18-17(20-13-5-6-13)21-15-16(22-18)24-28-23-15/h1-4,13H,5-10H2,(H,20,21,23)
• InChIKey: FIMSMWHBIHLBPB-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-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[6-(cyclopropylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-(4-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.447788
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5872773
• LogD (pH = 7.4): 1.5872773
• Log P: 1.5872773
• 摩尔折射率: 103.9874 cm^3
• 极化性: 36.040363 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.99
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5