N-[2-ethyl-4-(6-methyl-9H-purin-9-yl)phenyl]acetamide

• ChemBase编号: 833553
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)n1cnc2c1ncnc2C
• InChI: InChI=1S/C16H17N5O/c1-4-12-7-13(5-6-14(12)20-11(3)22)21-9-19-15-10(2)17-8-18-16(15)21/h5-9H,4H2,1-3H3,(H,20,22)
• InChIKey: POVLZADVCSQQJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.918527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.890333
• LogD (pH = 7.4): 1.911879
• Log P: 1.9121608
• 摩尔折射率: 95.6757 cm^3
• 极化性: 32.721355 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3