3-fluoro-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzonitrile

• ChemBase编号: 347245
• 分子式: C21H15FN4O2
• 平均质量: 374.3678032
• 单一同位素质量: 374.11790396
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cc(C#N)cc(c1)F)CC2
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C21H15FN4O2/c22-16-9-13(11-23)8-15(10-16)21(28)26-7-6-17-18(12-26)24-19(25-20(17)27)14-4-2-1-3-5-14/h1-5,8-10H,6-7,12H2,(H,24,25,27)
• InChIKey: UANSQRIJDNBYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzonitrile
• IUPAC传统名: 3-fluoro-5-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}benzonitrile
• 别名: 3-fluoro-5-[(4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.45604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2104583
• LogD (pH = 7.4): 2.1786292
• Log P: 2.2108843
• 摩尔折射率: 102.615 cm^3
• 极化性: 37.39383 Å^3
• 极化表面积: 85.56 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: 1.79
• LOG S: -3.72
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 2