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

• ChemBase编号: 362983
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C19H23N7O2S/c27-19(26-7-1-2-8-26)13-5-9-25(10-6-13)18-17(20-12-14-4-3-11-29-14)21-15-16(22-18)24-28-23-15/h3-4,11,13H,1-2,5-10,12H2,(H,20,21,23)
• InChIKey: YZGXFKMTVMEGTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.211056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0643415
• LogD (pH = 7.4): 2.064342
• Log P: 2.064342
• 摩尔折射率: 115.257 cm^3
• 极化性: 40.507298 Å^3
• 极化表面积: 100.28 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: 3.01
• LOG S: -4.77
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5