2-(6-fluoroquinolin-8-yl)-4,5,6-trimethylpyridine-3-carbonitrile

• ChemBase编号: 708099
• 分子式: C18H14FN3
• 平均质量: 291.3222632
• 单一同位素质量: 291.11717568
• SMILES: c1(c2c3c(cc(c2)F)cccn3)nc(c(c(c1C#N)C)C)C
• Canonical SMILES: N#Cc1c(C)c(C)c(nc1c1cc(F)cc2c1nccc2)C
• InChI: InChI=1S/C18H14FN3/c1-10-11(2)16(9-20)18(22-12(10)3)15-8-14(19)7-13-5-4-6-21-17(13)15/h4-8H,1-3H3
• InChIKey: DSQHAWYWVPZXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-fluoroquinolin-8-yl)-4,5,6-trimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(6-fluoroquinolin-8-yl)-4,5,6-trimethylpyridine-3-carbonitrile
• 别名: 2-(6-fluoroquinolin-8-yl)-4,5,6-trimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1022153
• LogD (pH = 7.4): 4.103301
• Log P: 4.103315
• 摩尔折射率: 83.1985 cm^3
• 极化性: 33.819416 Å^3
• 极化表面积: 49.57 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: 2.76
• LOG S: -3.95
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 1