N5,N5-dimethyl-N6-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 372556
• 分子式: C13H12F3N7O
• 平均质量: 339.2758896
• 单一同位素质量: 339.1055427
• SMILES: c12nc(c(nc1non2)NC(C(F)(F)F)c1ncccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC(C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C13H12F3N7O/c1-23(2)12-11(19-9-10(20-12)22-24-21-9)18-8(13(14,15)16)7-5-3-4-6-17-7/h3-6,8H,1-2H3,(H,18,19,21)
• InChIKey: COUXLNTXCGRSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5,N5-dimethyl-N6-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5,N5-dimethyl-N6-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N,N-dimethyl-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 10.932379
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0627487
• LogD (pH = 7.4): 2.0628707
• Log P: 2.062995
• 摩尔折射率: 83.3449 cm^3
• 极化性: 27.776968 Å^3
• 极化表面积: 92.86 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: 1
• Log P: 3.65
• LOG S: -3.81
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3