N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 698935
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c12nc(c(nc1non2)NCc1c(nn(c1)C)C)N1CCCCC1
• Canonical SMILES: Cn1nc(c(c1)CNc1nc2nonc2nc1N1CCCCC1)C
• InChI: InChI=1S/C15H20N8O/c1-10-11(9-22(2)19-10)8-16-14-15(23-6-4-3-5-7-23)18-13-12(17-14)20-24-21-13/h9H,3-8H2,1-2H3,(H,16,17,20)
• InChIKey: SXCZGSIWQJSBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.560606
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4410312
• LogD (pH = 7.4): 1.4417304
• Log P: 1.4417393
• 摩尔折射率: 106.4655 cm^3
• 极化性: 32.465504 Å^3

Provided by Chembridge

• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.64