N5-cyclobutyl-N6-cyclopentyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 504585
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c12c(nc(c(n1)NC1CCC1)NC1CCCC1)non2
• Canonical SMILES: C1CC(C1)Nc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C13H18N6O/c1-2-5-8(4-1)14-10-11(15-9-6-3-7-9)17-13-12(16-10)18-20-19-13/h8-9H,1-7H2,(H,14,16,18)(H,15,17,19)
• InChIKey: NIMJDWBKIRVGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclobutyl-N6-cyclopentyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-cyclobutyl-N6-cyclopentyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-cyclobutyl-N'-cyclopentyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.356697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.937231
• LogD (pH = 7.4): 1.937239
• Log P: 1.9372392
• 摩尔折射率: 80.2066 cm^3
• 极化性: 27.321478 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.95
• LOG S: -3.81
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4