5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 367972
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c1-11-8-19-14(9-18-11)10-20-17(23)15-12(2)21-16(22-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: DDHSCFWCAMVYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.609599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0349119
• LogD (pH = 7.4): 1.0388211
• Log P: 1.0412444
• 摩尔折射率: 97.2353 cm^3
• 极化性: 33.415783 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4