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

• ChemBase编号: 634540
• 分子式: C17H23N9OS
• 平均质量: 401.48922
• 单一同位素质量: 401.1746274
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(Cc3n(ccn3)C)CC1)non2
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C17H23N9OS/c1-23-3-2-18-13(23)12-24-4-6-25(7-5-24)16-17(26-8-10-28-11-9-26)20-15-14(19-16)21-27-22-15/h2-3H,4-12H2,1H3
• InChIKey: HZGRVUPUXCEAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)thiomorpholine
• IUPAC传统名: 4-(6-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)thiomorpholine
• 别名: 5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-6-(4-thiomorpholinyl)[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): 0.29500943
• LogD (pH = 7.4): 1.0250814
• Log P: 1.0540595
• 摩尔折射率: 113.6521 cm^3
• 极化性: 40.090714 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: 2.18
• LOG S: -1.96
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4