2-[4-methyl-2-(6-methyl-9H-purin-9-yl)phenoxy]acetamide

• ChemBase编号: 767125
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1(c2c(nc1)c(ncn2)C)c1c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1n1cnc2c1ncnc2C)C
• InChI: InChI=1S/C15H15N5O2/c1-9-3-4-12(22-6-13(16)21)11(5-9)20-8-19-14-10(2)17-7-18-15(14)20/h3-5,7-8H,6H2,1-2H3,(H2,16,21)
• InChIKey: DLAWCVKSYLXFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(6-methyl-9H-purin-9-yl)phenoxy]acetamide
• IUPAC传统名: 2-[4-methyl-2-(6-methylpurin-9-yl)phenoxy]acetamide
• 别名: 2-[4-methyl-2-(6-methyl-9H-purin-9-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.333909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7220665
• LogD (pH = 7.4): 0.7429778
• Log P: 0.7432512
• 摩尔折射率: 90.5817 cm^3
• 极化性: 31.575424 Å^3
• 极化表面积: 95.92 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: 1
• Log P: 1.0
• LOG S: -2.22
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4