5-fluoro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3,8-dimethylquinoline

• ChemBase编号: 478093
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1cc2c(F)ccc(c2nc1N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C17H17FN4/c1-11-3-4-15(18)14-7-12(2)17(20-16(11)14)21-5-6-22-10-19-8-13(22)9-21/h3-4,7-8,10H,5-6,9H2,1-2H3
• InChIKey: NYFVKHWIXSKLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3,8-dimethylquinoline
• IUPAC传统名: 5-fluoro-2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3,8-dimethylquinoline
• 别名: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-5-fluoro-3,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6853123
• LogD (pH = 7.4): 3.5401187
• Log P: 3.581102
• 摩尔折射率: 85.3928 cm^3
• 极化性: 32.374046 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1