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

• ChemBase编号: 399141
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3n(ccn3)C)CC1)non2
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C18H25N9O/c1-24-8-5-19-14(24)13-25-9-11-27(12-10-25)18-17(26-6-3-2-4-7-26)20-15-16(21-18)23-28-22-15/h5,8H,2-4,6-7,9-13H2,1H3
• InChIKey: FKMURSVKYGFNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[6-(piperidin-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-(piperidin-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-piperidinyl)[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): 0.78410894
• LogD (pH = 7.4): 1.5142817
• Log P: 1.5432669
• 摩尔折射率: 110.434 cm^3
• 极化性: 38.854744 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: 2.73
• LOG S: -2.0
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4