N-{1-[4-(6-methyl-9H-purin-9-yl)phenyl]ethyl}acetamide

• ChemBase编号: 477399
• 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)c1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)n1cnc2c1ncnc2C)C
• InChI: InChI=1S/C16H17N5O/c1-10(20-12(3)22)13-4-6-14(7-5-13)21-9-19-15-11(2)17-8-18-16(15)21/h4-10H,1-3H3,(H,20,22)
• InChIKey: NAHPUSBTWOPKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(6-methyl-9H-purin-9-yl)phenyl]ethyl}acetamide
• IUPAC传统名: N-{1-[4-(6-methylpurin-9-yl)phenyl]ethyl}acetamide
• 别名: N-{1-[4-(6-methyl-9H-purin-9-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.238647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0558199
• LogD (pH = 7.4): 1.0773685
• Log P: 1.0776504
• 摩尔折射率: 93.5065 cm^3
• 极化性: 32.80871 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: 1.03
• LOG S: -2.23
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3