N6-[furan-2-yl(phenyl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 786488
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12nc(c(nc1non2)NC(c1occc1)c1ccccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C17H16N6O2/c1-23(2)17-16(19-14-15(20-17)22-25-21-14)18-13(12-9-6-10-24-12)11-7-4-3-5-8-11/h3-10,13H,1-2H3,(H,18,19,21)
• InChIKey: CEOMOBSASDXVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-[furan-2-yl(phenyl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-[furan-2-yl(phenyl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-[2-furyl(phenyl)methyl]-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 13.9455385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8766298
• LogD (pH = 7.4): 2.8766296
• Log P: 2.8766298
• 摩尔折射率: 97.5023 cm^3
• 极化性: 33.75298 Å^3
• 极化表面积: 93.11 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: 4.6
• LOG S: -4.17
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4