2-methyl-5-({2-[4-(pyridin-2-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrazine

• ChemBase编号: 620217
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: n1(c(ncc1)c1ccc(c2ncccc2)cc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H17N5/c1-15-12-24-18(13-23-15)14-25-11-10-22-20(25)17-7-5-16(6-8-17)19-4-2-3-9-21-19/h2-13H,14H2,1H3
• InChIKey: AMQQWSIAHAKZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({2-[4-(pyridin-2-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrazine
• IUPAC传统名: 2-methyl-5-({2-[4-(pyridin-2-yl)phenyl]imidazol-1-yl}methyl)pyrazine
• 别名: 2-methyl-5-{[2-(4-pyridin-2-ylphenyl)-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8340948
• LogD (pH = 7.4): 2.4018495
• Log P: 2.4205956
• 摩尔折射率: 105.9865 cm^3
• 极化性: 38.855225 Å^3
• 极化表面积: 56.49 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: 0
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4