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

• ChemBase编号: 580081
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1(c2c(nc1)c(ncn2)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C14H13N5O/c1-9-13-14(16-7-15-9)19(8-17-13)12-5-3-11(4-6-12)18-10(2)20/h3-8H,1-2H3,(H,18,20)
• InChIKey: QOVUOXBUSLZWGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.730995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9323405
• LogD (pH = 7.4): 0.95388883
• Log P: 0.95417076
• 摩尔折射率: 86.0335 cm^3
• 极化性: 29.114151 Å^3
• 极化表面积: 72.7 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: 1.25
• LOG S: -2.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2