2,3-difluoro-5-(6-methyl-9H-purin-9-yl)phenol

• ChemBase编号: 389285
• 分子式: C12H8F2N4O
• 平均质量: 262.2149264
• 单一同位素质量: 262.06661734
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(c(c(c1)O)F)F
• Canonical SMILES: Oc1cc(cc(c1F)F)n1cnc2c1ncnc2C
• InChI: InChI=1S/C12H8F2N4O/c1-6-11-12(16-4-15-6)18(5-17-11)7-2-8(13)10(14)9(19)3-7/h2-5,19H,1H3
• InChIKey: HTGZPEQAVCWTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-5-(6-methyl-9H-purin-9-yl)phenol
• IUPAC传统名: 2,3-difluoro-5-(6-methylpurin-9-yl)phenol
• 别名: 2,3-difluoro-5-(6-methyl-9H-purin-9-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.636881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6733847
• LogD (pH = 7.4): 1.5014445
• Log P: 1.6982989
• 摩尔折射率: 73.5842 cm^3
• 极化性: 24.253027 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.0
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 1