2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 443400
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O3/c23-15-7-10-21(17(25)20-15)12-16(24)19-14(11-22-9-4-8-18-22)13-5-2-1-3-6-13/h1-10,14H,11-12H2,(H,19,24)(H,20,23,25)
• InChIKey: LSZCPFJQIFBZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.746557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27676788
• LogD (pH = 7.4): 0.27499273
• Log P: 0.27692294
• 摩尔折射率: 100.9447 cm^3
• 极化性: 34.16279 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.05
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6