N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoxalin-2-amine

• ChemBase编号: 574133
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H26N6/c1-2-6-17(7-3-1)26-10-11-27-18(15-26)12-16(25-27)13-23-21-14-22-19-8-4-5-9-20(19)24-21/h4-5,8-9,12,14,17H,1-3,6-7,10-11,13,15H2,(H,23,24)
• InChIKey: WSLFYRYAMPGNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoxalin-2-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoxalin-2-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoxalin-2-amine

理论计算性质

JChem

• Log P: 3.0892625
• 摩尔折射率: 118.4169 cm^3
• 极化性: 42.010166 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.951406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8944287
• LogD (pH = 7.4): 2.6044776

Provided by Chembridge

• Log P: 2.46
• LOG S: -2.94
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1