3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 494831
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)CCn1ccc(=O)[nH]c1=O)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-16(2)15-23(12-6-9-17-7-4-3-5-8-17)19(25)11-14-22-13-10-18(24)21-20(22)26/h3-5,7-8,10,13,16H,11-12,14-15H2,1-2H3,(H,21,24,26)
• InChIKey: CERUDKOTXCSQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-isobutyl-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1663873
• LogD (pH = 7.4): 2.1645496
• Log P: 2.166411
• 摩尔折射率: 97.2543 cm^3
• 极化性: 37.667065 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 8