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

• ChemBase编号: 784702
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCSC)non2
• Canonical SMILES: CSCCNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C12H18N6OS/c1-20-7-6-13-9-10(14-8-4-2-3-5-8)16-12-11(15-9)17-19-18-12/h8H,2-7H2,1H3,(H,13,15,17)(H,14,16,18)
• InChIKey: HCUJABNVIFNXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.46861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8194668
• LogD (pH = 7.4): 1.8194749
• Log P: 1.819475
• 摩尔折射率: 85.5203 cm^3
• 极化性: 29.270416 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 2
• Log P: 4.66
• LOG S: -4.01
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5