2,2-dimethyl-3-{[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol

• ChemBase编号: 376614
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c12nc(c(nc1non2)NCC(CO)(C)C)N1CCCC1
• Canonical SMILES: OCC(CNc1nc2nonc2nc1N1CCCC1)(C)C
• InChI: InChI=1S/C13H20N6O2/c1-13(2,8-20)7-14-11-12(19-5-3-4-6-19)16-10-9(15-11)17-21-18-10/h20H,3-8H2,1-2H3,(H,14,15,17)
• InChIKey: CLTNFDWBJWOHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propan-1-ol
• 别名: 2,2-dimethyl-3-{[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.087335
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0550002
• LogD (pH = 7.4): 1.0550002
• Log P: 1.0550002
• 摩尔折射率: 83.674 cm^3
• 极化性: 28.70158 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.13
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5