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

• ChemBase编号: 818984
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n1c2c(nc(c1N1CCCC1)NC(c1cn(nc1)C)C)non2
• Canonical SMILES: Cn1ncc(c1)C(Nc1nc2nonc2nc1N1CCCC1)C
• InChI: InChI=1S/C14H18N8O/c1-9(10-7-15-21(2)8-10)16-13-14(22-5-3-4-6-22)18-12-11(17-13)19-23-20-12/h7-9H,3-6H2,1-2H3,(H,16,17,19)
• InChIKey: JUEKYEHKJFETPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.03982
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2822989
• LogD (pH = 7.4): 1.2823745
• Log P: 1.2823755
• 摩尔折射率: 101.6918 cm^3
• 极化性: 30.713774 Å^3
• 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.07
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4