2-(1-methyl-1H-imidazol-2-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 829582
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2c(C(=O)NCCc3cc(=O)[nH]cn3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N5O2/c1-22-9-8-18-16(22)13-4-2-3-5-14(13)17(24)19-7-6-12-10-15(23)21-11-20-12/h2-5,8-11H,6-7H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: XGPRWKUSPWBTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.431328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13941337
• LogD (pH = 7.4): 0.33584586
• Log P: 0.35345536
• 摩尔折射率: 101.8123 cm^3
• 极化性: 34.027008 Å^3
• 极化表面积: 88.38 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: 2
• Log P: -0.85
• LOG S: -2.14
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5