3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide

• ChemBase编号: 564255
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1c(OCC(C)C)cccc1)C)C)O
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CCc1c(C)nc(nc1C)O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)13-27-19-9-7-6-8-17(19)12-24(5)20(25)11-10-18-15(3)22-21(26)23-16(18)4/h6-9,14H,10-13H2,1-5H3,(H,22,23,26)
• InChIKey: QERBRNADNZOMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2-isobutoxybenzyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2215211
• LogD (pH = 7.4): 3.2215273
• Log P: 3.221528
• 摩尔折射率: 106.1764 cm^3
• 极化性: 40.72766 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.9
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8