2-methyl-3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]pyrazine

• ChemBase编号: 785719
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(C(=O)c2cc(c3nccnc3C)ccc2)n(ccn1)C
• Canonical SMILES: Cc1nccnc1c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H14N4O/c1-11-14(18-7-6-17-11)12-4-3-5-13(10-12)15(21)16-19-8-9-20(16)2/h3-10H,1-2H3
• InChIKey: AYPOGFPOBNXZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]pyrazine
• IUPAC传统名: 2-methyl-3-[3-(1-methylimidazole-2-carbonyl)phenyl]pyrazine
• 别名: (1-methyl-1H-imidazol-2-yl)[3-(3-methylpyrazin-2-yl)phenyl]methanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6285607
• LogD (pH = 7.4): 1.6442465
• Log P: 1.6444508
• 摩尔折射率: 79.0041 cm^3
• 极化性: 31.494642 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.63
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3