2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}acetamide

• ChemBase编号: 567914
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(CC(=O)N(Cc2ccc(cc2)C(C)C)CC)c(nc(nc1C)N)C
• Canonical SMILES: CCN(C(=O)Cc1c(C)nc(nc1C)N)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-6-24(12-16-7-9-17(10-8-16)13(2)3)19(25)11-18-14(4)22-20(21)23-15(18)5/h7-10,13H,6,11-12H2,1-5H3,(H2,21,22,23)
• InChIKey: IWDCGMOEDGLHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-ethyl-N-[(4-isopropylphenyl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-ethyl-N-(4-isopropylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.595627
• LogD (pH = 7.4): 2.764136
• Log P: 2.766784
• 摩尔折射率: 103.0269 cm^3
• 极化性: 38.65813 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.28
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6