2-methyl-N-[3-(6-methyl-9H-purin-9-yl)phenyl]propanamide

• ChemBase编号: 429207
• 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(NC(=O)C(C)C)ccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C16H17N5O/c1-10(2)16(22)20-12-5-4-6-13(7-12)21-9-19-14-11(3)17-8-18-15(14)21/h4-10H,1-3H3,(H,20,22)
• InChIKey: LZFQWTCRSBJEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(6-methyl-9H-purin-9-yl)phenyl]propanamide
• IUPAC传统名: 2-methyl-N-[3-(6-methylpurin-9-yl)phenyl]propanamide
• 别名: 2-methyl-N-[3-(6-methyl-9H-purin-9-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.881263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1758766
• LogD (pH = 7.4): 2.197411
• Log P: 2.1976929
• 摩尔折射率: 95.2349 cm^3
• 极化性: 32.801422 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: 2.09
• LOG S: -3.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3