6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-9H-purine

• ChemBase编号: 693815
• 分子式: C15H12N6
• 平均质量: 276.29598
• 单一同位素质量: 276.11234441
• SMILES: c12c(c3c(n4nccc4)cc(cc3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H12N6/c1-10-3-4-11(12(7-10)21-6-2-5-20-21)13-14-15(18-8-16-13)19-9-17-14/h2-9H,1H3,(H,16,17,18,19)
• InChIKey: KQVHUHCFQJJCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-9H-purine
• IUPAC传统名: 6-[4-methyl-2-(pyrazol-1-yl)phenyl]-9H-purine
• 别名: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 10.196454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3270245
• LogD (pH = 7.4): 2.334982
• Log P: 2.3357713
• 摩尔折射率: 79.7525 cm^3
• 极化性: 32.041367 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2