2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(thiophen-2-yl)propyl]acetamide

• ChemBase编号: 546157
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H19N3O2S/c1-4-12(13-6-5-7-21-13)18-14(19)8-11-9(2)16-10(3)17-15(11)20/h5-7,12H,4,8H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: RNKHXKIJQKFYTR-UHFFFAOYSA-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-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(thiophen-2-yl)propyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(2-thienyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.217187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2059597
• LogD (pH = 7.4): 1.200239
• Log P: 1.2060515
• 摩尔折射率: 82.9565 cm^3
• 极化性: 31.438477 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.7
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5