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

• ChemBase编号: 820301
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCOC(C)C)non2
• Canonical SMILES: CC(OCCNc1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C14H22N6O2/c1-9(2)21-8-7-15-11-12(16-10-5-3-4-6-10)18-14-13(17-11)19-22-20-14/h9-10H,3-8H2,1-2H3,(H,15,17,19)(H,16,18,20)
• InChIKey: XKTQZYUWICEJCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.911148
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.753497
• LogD (pH = 7.4): 1.7535132
• Log P: 1.7535135
• 摩尔折射率: 88.6053 cm^3
• 极化性: 30.597736 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.74
• LOG S: -3.94
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 6