N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-9H-purin-6-amine

• ChemBase编号: 618741
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8/c1-2-4-14(5-3-1)25-6-7-26-15(10-25)8-13(24-26)9-19-17-16-18(21-11-20-16)23-12-22-17/h8,11-12,14H,1-7,9-10H2,(H2,19,20,21,22,23)
• InChIKey: PZSKEBAIILMTJF-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)-9H-purin-6-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-9H-purin-6-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.869796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8312044
• LogD (pH = 7.4): 1.0035694
• Log P: 1.49364
• 摩尔折射率: 112.5519 cm^3
• 极化性: 38.142128 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.15
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4