2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

• ChemBase编号: 791652
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1c(C)nc([nH]c1=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-4-12-23(13-8-11-17-9-6-5-7-10-17)19(24)14-18-15(2)21-16(3)22-20(18)25/h5-11H,4,12-14H2,1-3H3,(H,21,22,25)/b11-8+
• InChIKey: JTIWRQCHZHVLLI-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0668952
• LogD (pH = 7.4): 2.061182
• Log P: 2.066995
• 摩尔折射率: 101.6117 cm^3
• 极化性: 38.116684 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.31
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7