(3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 353922
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c2c(nc(c1N1[C@H](C(=O)N(CC1)CC)C)NCc1ccccc1)non2
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-3-24-9-10-25(12(2)18(24)26)17-16(19-11-13-7-5-4-6-8-13)20-14-15(21-17)23-27-22-14/h4-8,12H,3,9-11H2,1-2H3,(H,19,20,22)/t12-/m0/s1
• InChIKey: GFGDVTQIQSJWIH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.659765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.904583
• LogD (pH = 7.4): 1.904583
• Log P: 1.904583
• 摩尔折射率: 105.8023 cm^3
• 极化性: 37.00078 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: 4.4
• LOG S: -3.47
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4