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

• ChemBase编号: 854990
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H23N7OS/c1-2-8-24(7-1)13-5-9-25(10-6-13)18-17(19-12-14-4-3-11-27-14)20-15-16(21-18)23-26-22-15/h3-4,11,13H,1-2,5-10,12H2,(H,19,20,22)
• InChIKey: LPPSBGYFDMCRKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210732
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0362003
• LogD (pH = 7.4): 0.14684485
• Log P: 2.3776278
• 摩尔折射率: 110.7106 cm^3
• 极化性: 38.927288 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: 4.15
• LOG S: -4.45
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5