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

• ChemBase编号: 378101
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c12nc(c(nc1non2)NCc1c(cncc1)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccncc1C)C
• InChI: InChI=1S/C13H15N7O/c1-8-6-14-5-4-9(8)7-15-12-13(20(2)3)17-11-10(16-12)18-21-19-11/h4-6H,7H2,1-3H3,(H,15,16,18)
• InChIKey: GJCSPSBRXCTAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.749317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0521282
• LogD (pH = 7.4): 1.3225306
• Log P: 1.3278918
• 摩尔折射率: 83.7129 cm^3
• 极化性: 28.182747 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.96
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3