N-benzyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 317655
• 分子式: C22H24N8O
• 平均质量: 416.47896
• 单一同位素质量: 416.20730743
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C22H24N8O/c1-16-6-5-9-23-18(16)15-29-10-12-30(13-11-29)22-21(24-14-17-7-3-2-4-8-17)25-19-20(26-22)28-31-27-19/h2-9H,10-15H2,1H3,(H,24,25,27)
• InChIKey: ZJAPPNQOYGDSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.719425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9818357
• LogD (pH = 7.4): 2.9341316
• Log P: 2.9809566
• 摩尔折射率: 123.8534 cm^3
• 极化性: 44.04399 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.66
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6