N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 518826
• 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)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-13-9-23(18(26)21-17(13)25)11-16(24)20-15(10-22-8-7-19-12-22)14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3,(H,20,24)(H,21,25,26)
• InChIKey: XNUAKDRDSAENAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18134591
• LogD (pH = 7.4): 0.28199834
• Log P: 0.34981942
• 摩尔折射率: 94.2499 cm^3
• 极化性: 36.001743 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: 0.01
• LOG S: -3.1
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6