2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 510580
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-13-10-22(18(26)21-17(13)25)12-16(24)19-8-7-14-9-20-23(11-14)15-5-3-2-4-6-15/h2-6,9-11H,7-8,12H2,1H3,(H,19,24)(H,21,25,26)
• InChIKey: URCVOVZQUXTDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75755185
• LogD (pH = 7.4): 0.75653106
• Log P: 0.75760514
• 摩尔折射率: 95.7559 cm^3
• 极化性: 36.652805 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: 0.51
• LOG S: -2.21
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6