N5-cyclopentyl-N6-[2-(pyridin-3-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 509613
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCc1cnccc1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1NCCc1cccnc1
• InChI: InChI=1S/C16H19N7O/c1-2-6-12(5-1)19-14-13(20-15-16(21-14)23-24-22-15)18-9-7-11-4-3-8-17-10-11/h3-4,8,10,12H,1-2,5-7,9H2,(H,18,20,22)(H,19,21,23)
• InChIKey: GFQLJTDBBFRWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopentyl-N6-[2-(pyridin-3-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclopentyl-N6-[2-(pyridin-3-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclopentyl-N'-[2-(3-pyridinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.566957
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5646131
• LogD (pH = 7.4): 1.8177086
• Log P: 1.8225678
• 摩尔折射率: 95.6051 cm^3
• 极化性: 32.963898 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 4.64
• LOG S: -4.3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6