N,N-diethyl-6-fluoro-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 342655
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cnc(nc1)C(C)C)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnc(nc1)C(C)C)CC
• InChI: InChI=1S/C21H23FN4O/c1-5-26(6-2)21(27)17-10-19(14-11-23-20(13(3)4)24-12-14)25-18-8-7-15(22)9-16(17)18/h7-13H,5-6H2,1-4H3
• InChIKey: VLANKGXOTQBZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-6-fluoro-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-6-fluoro-2-(2-isopropylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,N-diethyl-6-fluoro-2-(2-isopropylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.033979
• LogD (pH = 7.4): 4.0340223
• Log P: 4.034023
• 摩尔折射率: 103.819 cm^3
• 极化性: 41.4163 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 3.25
• LOG S: -4.64
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5