N,N-dimethyl-6-[2-(pyridin-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 378340
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nc2c(nc1N(C)C)non2)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C16H19N7O/c1-22(2)15-16(19-14-13(18-15)20-24-21-14)23-10-6-4-8-12(23)11-7-3-5-9-17-11/h3,5,7,9,12H,4,6,8,10H2,1-2H3
• InChIKey: SGAJOGMSGJLOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(pyridin-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N,N-dimethyl-6-[2-(pyridin-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N,N-dimethyl-6-[2-(2-pyridinyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5792186
• LogD (pH = 7.4): 2.593347
• Log P: 2.5935304
• 摩尔折射率: 94.2716 cm^3
• 极化性: 33.03487 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.09
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2