6-[4-(thiomorpholin-4-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 505203
• 分子式: C18H23N7OS2
• 平均质量: 417.55152
• 单一同位素质量: 417.14055039
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H23N7OS2/c1-2-14(28-9-1)12-19-17-18(21-16-15(20-17)22-26-23-16)25-5-3-13(4-6-25)24-7-10-27-11-8-24/h1-2,9,13H,3-8,10-12H2,(H,19,20,22)
• InChIKey: GKCPAMFGMZFLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(thiomorpholin-4-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[4-(thiomorpholin-4-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(2-thienylmethyl)-6-[4-(4-thiomorpholinyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.210732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5563568
• LogD (pH = 7.4): 1.1918702
• Log P: 2.3329892
• 摩尔折射率: 118.5297 cm^3
• 极化性: 41.994274 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.88
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5