2-methyl-5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 612880
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)C(c1ccccc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C17H18N4/c1-13-10-20-16(11-19-13)12-21-9-8-18-17(21)14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
• InChIKey: NUHSGUBEPYRGIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.02
• 极化表面积: 43.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2113017
• LogD (pH = 7.4): 2.004181
• Log P: 2.080813
• 摩尔折射率: 82.0147 cm^3
• 极化性: 31.674007 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4