8-fluoro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 663874
• 分子式: C18H14F4N4O
• 平均质量: 378.3235728
• 单一同位素质量: 378.11037397
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(n2)c(F)ccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F4N4O/c1-10-9-14(18(20,21)22)26-15(24-10)7-8-23-17(27)13-6-5-11-3-2-4-12(19)16(11)25-13/h2-6,9H,7-8H2,1H3,(H,23,27)
• InChIKey: VEFWVCIUYHGFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.020855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5974326
• LogD (pH = 7.4): 3.5974505
• Log P: 3.5974507
• 摩尔折射率: 89.479 cm^3
• 极化性: 33.83729 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5