N-benzyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 385754
• 分子式: C20H23N9O
• 平均质量: 405.45632
• 单一同位素质量: 405.2025564
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C20H23N9O/c1-27-8-7-21-16(27)14-28-9-11-29(12-10-28)20-19(22-13-15-5-3-2-4-6-15)23-17-18(24-20)26-30-25-17/h2-8H,9-14H2,1H3,(H,22,23,25)
• InChIKey: DKDPSLKFYZFFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.719425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0216787
• LogD (pH = 7.4): 1.753039
• Log P: 1.7821081
• 摩尔折射率: 118.6698 cm^3
• 极化性: 41.77699 Å^3
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.1
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 6