N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 371516
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12nc(c(nc1non2)NCc1n(ccn1)CC)N1CCCC1
• Canonical SMILES: CCn1ccnc1CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C14H18N8O/c1-2-21-8-5-15-10(21)9-16-13-14(22-6-3-4-7-22)18-12-11(17-13)19-23-20-12/h5,8H,2-4,6-7,9H2,1H3,(H,16,17,19)
• InChIKey: YXMRQVJYLZMSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 15.12256
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.43503407
• LogD (pH = 7.4): 0.95620215
• Log P: 0.9731208
• 摩尔折射率: 90.2967 cm^3
• 极化性: 30.721107 Å^3
• 极化表面积: 97.79 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: 3.08
• LOG S: -3.63
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4