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

• ChemBase编号: 757145
• 分子式: C18H24N8OS
• 平均质量: 400.50116
• 单一同位素质量: 400.17937843
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3nc(sc3)C)CC1)non2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C18H24N8OS/c1-13-19-14(12-28-13)11-24-7-9-26(10-8-24)18-17(25-5-3-2-4-6-25)20-15-16(21-18)23-27-22-15/h12H,2-11H2,1H3
• InChIKey: UJYGANPPGZATEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-{4-[(2-methyl-1,3-thiazol-4-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): 1.6344812
• LogD (pH = 7.4): 2.2125087
• Log P: 2.2282238
• 摩尔折射率: 112.3824 cm^3
• 极化性: 39.838993 Å^3
• 极化表面积: 87.31 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: 7
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.46
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4