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

• ChemBase编号: 400697
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12nc(c(nc1non2)N[C@@H](c1cc(OC)ccc1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C15H18N6O2/c1-9(10-6-5-7-11(8-10)22-4)16-14-15(21(2)3)18-13-12(17-14)19-23-20-13/h5-9H,1-4H3,(H,16,17,19)/t9-/m1/s1
• InChIKey: NGFZMRCTUOVBNT-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.216963
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2910466
• LogD (pH = 7.4): 2.2910466
• Log P: 2.2910466
• 摩尔折射率: 91.7106 cm^3
• 极化性: 31.661613 Å^3
• 极化表面积: 89.2 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: 1
• Log P: 4.3
• LOG S: -3.41
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 3