N6-benzyl-N5-methyl-N5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 607617
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C18H20N8O/c1-25(9-8-14-11-20-26(2)12-14)18-17(19-10-13-6-4-3-5-7-13)21-15-16(22-18)24-27-23-15/h3-7,11-12H,8-10H2,1-2H3,(H,19,21,23)
• InChIKey: VCLIBBJPYWBHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-benzyl-N5-methyl-N5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-benzyl-N5-methyl-N5-[2-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-benzyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.749619
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4730184
• LogD (pH = 7.4): 2.4731357
• Log P: 2.4731374
• 摩尔折射率: 119.0996 cm^3
• 极化性: 37.217392 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.97
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7