2-ethyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 850952
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2cnc(nc2)CC)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H19N5O/c1-3-17-20-11-15(12-21-17)18(24)22-10-14-4-6-16(7-5-14)23-9-8-19-13(23)2/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)
• InChIKey: OYUNABLQONETQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.219036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8548052
• LogD (pH = 7.4): 1.7446672
• Log P: 1.8820328
• 摩尔折射率: 102.9504 cm^3
• 极化性: 35.261116 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.76
• LOG S: -3.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5