N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 331482
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1c[nH]c(n1)c1ccccc1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H15N5O2/c22-14-8-12(19-10-20-14)6-7-17-16(23)13-9-18-15(21-13)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,23)(H,18,21)(H,19,20,22)
• InChIKey: JVQISMWZOSOEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.037025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5137382
• LogD (pH = 7.4): 0.50633246
• Log P: 0.5156296
• 摩尔折射率: 96.5436 cm^3
• 极化性: 32.27393 Å^3
• 极化表面积: 99.24 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -1.94
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5