1-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 654016
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c2c(nc(c1N1CCC(C(=O)N(CC)CC)CC1)NC1CC1)non2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc2nonc2nc1NC1CC1)CC
• InChI: InChI=1S/C17H25N7O2/c1-3-23(4-2)17(25)11-7-9-24(10-8-11)16-15(18-12-5-6-12)19-13-14(20-16)22-26-21-13/h11-12H,3-10H2,1-2H3,(H,18,19,21)
• InChIKey: WVQQZUKYSUYAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-[6-(cyclopropylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-[6-(cyclopropylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.552612
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.20037
• LogD (pH = 7.4): 1.2003704
• Log P: 1.2003704
• 摩尔折射率: 102.9219 cm^3
• 极化性: 35.919704 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.66
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4