2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)acetamide

• ChemBase编号: 544271
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(CC(=O)N(CC(CO)C)Cc2ccccc2)c(nc(nc1C)N)C
• Canonical SMILES: OCC(CN(C(=O)Cc1c(C)nc(nc1C)N)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-13(12-24)10-23(11-16-7-5-4-6-8-16)18(25)9-17-14(2)21-19(20)22-15(17)3/h4-8,13,24H,9-12H2,1-3H3,(H2,20,21,22)
• InChIKey: VLBZSGOWVRJVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.426917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8429912
• LogD (pH = 7.4): 1.0115004
• Log P: 1.0141481
• 摩尔折射率: 99.6616 cm^3
• 极化性: 37.514393 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 7