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

• ChemBase编号: 596881
• 分子式: C18H16N4S
• 平均质量: 320.41144
• 单一同位素质量: 320.10956753
• SMILES: c1(c2n(Cc3ncc(nc3)C)ccn2)c(sc2c1cccc2)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H16N4S/c1-12-9-21-14(10-20-12)11-22-8-7-19-18(22)17-13(2)23-16-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3
• InChIKey: JJMVMMVKNZJPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[2-(2-methyl-1-benzothien-3-yl)-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): 2.6847508
• LogD (pH = 7.4): 3.1157033
• Log P: 3.127078
• 摩尔折射率: 101.7756 cm^3
• 极化性: 36.6939 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.83
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3