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

• ChemBase编号: 344740
• 分子式: C17H22N8O2S
• 平均质量: 402.47398
• 单一同位素质量: 402.15864298
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(Cc3nc(sc3)C)CC1)non2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C17H22N8O2S/c1-12-18-13(11-28-12)10-23-2-4-24(5-3-23)16-17(25-6-8-26-9-7-25)20-15-14(19-16)21-27-22-15/h11H,2-10H2,1H3
• InChIKey: MZWFIEXBEYKWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)morpholine
• IUPAC传统名: 4-(6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)morpholine
• 别名: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.5661679
• LogD (pH = 7.4): 1.1436684
• Log P: 1.1593572
• 摩尔折射率: 109.3149 cm^3
• 极化性: 38.750584 Å^3
• 极化表面积: 96.54 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: 2.19
• LOG S: -1.03
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 4