2-(2-aminopyrimidin-5-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 714646
• 分子式: C16H14FN5O
• 平均质量: 311.3136632
• 单一同位素质量: 311.11823831
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)N
• InChI: InChI=1S/C16H14FN5O/c1-22(2)15(23)12-6-13(9-7-19-16(18)20-8-9)21-14-5-10(17)3-4-11(12)14/h3-8H,1-2H3,(H2,18,19,20)
• InChIKey: YWNNRPQHCWPFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-7-fluoro-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.283579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5303136
• LogD (pH = 7.4): 1.5310113
• Log P: 1.5310203
• 摩尔折射率: 85.1424 cm^3
• 极化性: 33.410873 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.13
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2