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

• ChemBase编号: 457381
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: n12c(cc(n1)CNc1c3c([nH]cn3)ncn1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H22N8/c1-11(2)7-23-3-4-24-13(8-23)5-12(22-24)6-17-15-14-16(19-9-18-14)21-10-20-15/h5,9-11H,3-4,6-8H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: KZUJDYUQKZEQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-9H-purin-6-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-9H-purin-6-amine
• 别名: N-[(5-isobutyl-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: 9.873374
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7001604
• LogD (pH = 7.4): 0.19393213
• Log P: 0.84074825
• 摩尔折射率: 105.2819 cm^3
• 极化性: 35.188313 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.4
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5