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

• ChemBase编号: 662903
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(Cc3n(ccn3)C)CC1)non2
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H23N9O/c1-23-7-4-18-13(23)12-24-8-10-26(11-9-24)17-16(25-5-2-3-6-25)19-14-15(20-17)22-27-21-14/h4,7H,2-3,5-6,8-12H2,1H3
• InChIKey: VBABBOGYOIIQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.33954033
• LogD (pH = 7.4): 1.069713
• Log P: 1.0986981
• 摩尔折射率: 105.833 cm^3
• 极化性: 37.023876 Å^3
• 极化表面积: 92.24 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: 8
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.09
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4