2-{4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 832335
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(n(C2CCN(c3nccnc3)CC2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H19N5S/c1-13-4-11-23-16(13)17-20-7-10-22(17)14-2-8-21(9-3-14)15-12-18-5-6-19-15/h4-7,10-12,14H,2-3,8-9H2,1H3
• InChIKey: HAOHYSLSXRECRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[2-(3-methylthiophen-2-yl)imidazol-1-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.207581
• LogD (pH = 7.4): 2.46593
• Log P: 2.4708304
• 摩尔折射率: 102.8915 cm^3
• 极化性: 35.169464 Å^3
• 极化表面积: 46.84 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: 2.1
• LOG S: -3.37
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3