2-methyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 551029
• 分子式: C14H14N4S
• 平均质量: 270.35276
• 单一同位素质量: 270.09391747
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ncc(nc1)Cn1ccnc1c1sccc1C
• InChI: InChI=1S/C14H14N4S/c1-10-3-6-19-13(10)14-15-4-5-18(14)9-12-8-16-11(2)7-17-12/h3-8H,9H2,1-2H3
• InChIKey: UMRIFFABDZZOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6411961
• LogD (pH = 7.4): 1.891089
• Log P: 1.8957618
• 摩尔折射率: 85.3103 cm^3
• 极化性: 29.156641 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.28
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3