N-benzyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 776418
• 分子式: C22H23N7O2
• 平均质量: 417.46372
• 单一同位素质量: 417.19132301
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cc1)CNc1nc2nonc2nc1N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H23N7O2/c1-2-5-16(6-3-1)14-24-21-22(26-20-19(25-21)27-31-28-20)29-11-8-18(9-12-29)30-15-17-7-4-10-23-13-17/h1-7,10,13,18H,8-9,11-12,14-15H2,(H,24,25,27)
• InChIKey: HEUQPPDDULOYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-[4-(3-pyridinylmethoxy)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.731916
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.4399805
• LogD (pH = 7.4): 2.4993043
• Log P: 2.5001297
• 摩尔折射率: 121.7598 cm^3
• 极化性: 43.298595 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.72
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7