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

• ChemBase编号: 694339
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: c12c(nc(c(n1)NC1CC1)NCCSC)non2
• Canonical SMILES: CSCCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C10H14N6OS/c1-18-5-4-11-7-8(12-6-2-3-6)14-10-9(13-7)15-17-16-10/h6H,2-5H2,1H3,(H,11,13,15)(H,12,14,16)
• InChIKey: MFFLNLAFIVPBEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.464333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93032956
• LogD (pH = 7.4): 0.93033767
• Log P: 0.9303377
• 摩尔折射率: 76.3183 cm^3
• 极化性: 25.616282 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: 3.54
• LOG S: -3.34
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5