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

• ChemBase编号: 434751
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C20H25N7O2/c1-2-4-15(5-3-1)14-21-19-20(23-18-17(22-19)24-29-25-18)27-8-6-16(7-9-27)26-10-12-28-13-11-26/h1-5,16H,6-14H2,(H,21,22,24)
• InChIKey: VAZSGQANMLPSGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.732298
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.023546478
• LogD (pH = 7.4): 1.5780082
• Log P: 1.8404486
• 摩尔折射率: 115.3542 cm^3
• 极化性: 40.940033 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.67
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 5