2-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 693909
• 分子式: C22H19FN6O
• 平均质量: 402.4242632
• 单一同位素质量: 402.16043748
• SMILES: c1(C(=O)N(Cc2ncccc2)CC)c2c(nc(c1)c1cnc(nc1)N)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnc(nc1)N)Cc1ccccn1
• InChI: InChI=1S/C22H19FN6O/c1-2-29(13-16-5-3-4-8-25-16)21(30)18-10-20(14-11-26-22(24)27-12-14)28-19-7-6-15(23)9-17(18)19/h3-12H,2,13H2,1H3,(H2,24,26,27)
• InChIKey: XPSSREPJXNUIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.292704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4577258
• LogD (pH = 7.4): 2.4758646
• Log P: 2.4761007
• 摩尔折射率: 111.8245 cm^3
• 极化性: 43.94816 Å^3
• 极化表面积: 97.89 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.54
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 5