N-ethyl-3-(6-methyl-9H-purin-9-yl)benzamide

• ChemBase编号: 566389
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(C(=O)NCC)ccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C15H15N5O/c1-3-16-15(21)11-5-4-6-12(7-11)20-9-19-13-10(2)17-8-18-14(13)20/h4-9H,3H2,1-2H3,(H,16,21)
• InChIKey: IWHCJDPUWQLNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(6-methyl-9H-purin-9-yl)benzamide
• IUPAC传统名: N-ethyl-3-(6-methylpurin-9-yl)benzamide
• 别名: N-ethyl-3-(6-methyl-9H-purin-9-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.229238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1257598
• LogD (pH = 7.4): 1.1473029
• Log P: 1.1475847
• 摩尔折射率: 89.8942 cm^3
• 极化性: 30.75183 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: -2.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3