2-{[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}-5-methylpyrazine

• ChemBase编号: 693403
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1Cc1cnc(cn1)C
• InChI: InChI=1S/C16H23N5/c1-3-20-7-4-5-14(11-20)16-17-6-8-21(16)12-15-10-18-13(2)9-19-15/h6,8-10,14H,3-5,7,11-12H2,1-2H3
• InChIKey: WXQTUTFNIHMWLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7669477
• LogD (pH = 7.4): -0.8052757
• Log P: 0.70282817
• 摩尔折射率: 83.0392 cm^3
• 极化性: 32.079403 Å^3
• 极化表面积: 46.84 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: 0.78
• LOG S: -0.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4