N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 425470
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc(=O)[nH]c3c2cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c1-10-8-14(18(19,20)21)25-15(23-10)6-7-22-17(27)12-9-16(26)24-13-5-3-2-4-11(12)13/h2-5,8-9H,6-7H2,1H3,(H,22,27)(H,24,26)
• InChIKey: NQYBHMJLRWNZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6684275
• LogD (pH = 7.4): 2.6684449
• Log P: 2.6684458
• 摩尔折射率: 93.6775 cm^3
• 极化性: 33.61578 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5