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

• ChemBase编号: 530247
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1c2c(nc(c1N1CCCCC1)N(CCc1c[nH]nc1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C15H20N8O/c1-22(8-5-11-9-16-17-10-11)14-15(23-6-3-2-4-7-23)19-13-12(18-14)20-24-21-13/h9-10H,2-8H2,1H3,(H,16,17)
• InChIKey: YVOMGLLEIXTKGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1104555
• LogD (pH = 7.4): 2.1106179
• Log P: 2.11062
• 摩尔折射率: 95.6478 cm^3
• 极化性: 32.547386 Å^3
• 极化表面积: 99.86 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: 3.84
• LOG S: -3.94
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5