8-(5,6-dimethylpyrazin-2-yl)-5-fluoroquinoline

• ChemBase编号: 742618
• 分子式: C15H12FN3
• 平均质量: 253.2742832
• 单一同位素质量: 253.10152562
• SMILES: c1(c2c(c(cc1)F)cccn2)c1nc(c(nc1)C)C
• Canonical SMILES: Cc1ncc(nc1C)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C15H12FN3/c1-9-10(2)19-14(8-18-9)12-5-6-13(16)11-4-3-7-17-15(11)12/h3-8H,1-2H3
• InChIKey: LPXCRIWGDPSQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyrazin-2-yl)-5-fluoroquinoline
• IUPAC传统名: 8-(5,6-dimethylpyrazin-2-yl)-5-fluoroquinoline
• 别名: 8-(5,6-dimethylpyrazin-2-yl)-5-fluoroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1320517
• LogD (pH = 7.4): 2.134048
• Log P: 2.1340735
• 摩尔折射率: 69.8291 cm^3
• 极化性: 29.322338 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.69
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1