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

• ChemBase编号: 341477
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c12nc(c(nc1non2)NCC1N(C)CCCC1)N1CCOCC1
• Canonical SMILES: CN1CCCCC1CNc1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C15H23N7O2/c1-21-5-3-2-4-11(21)10-16-14-15(22-6-8-23-9-7-22)18-13-12(17-14)19-24-20-13/h11H,2-10H2,1H3,(H,16,17,19)
• InChIKey: WZSUYMJROLAZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.351578
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8163856
• LogD (pH = 7.4): -0.057513338
• Log P: 1.0179471
• 摩尔折射率: 95.1218 cm^3
• 极化性: 33.242954 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.7
• LOG S: -2.09
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4