3-fluoro-5-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

• ChemBase编号: 462847
• 分子式: C20H14FN5O2
• 平均质量: 375.3558632
• 单一同位素质量: 375.11315293
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)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)c1cccnc1
• InChI: InChI=1S/C20H14FN5O2/c21-15-7-12(9-22)6-14(8-15)20(28)26-5-3-16-17(11-26)24-18(25-19(16)27)13-2-1-4-23-10-13/h1-2,4,6-8,10H,3,5,11H2,(H,24,25,27)
• InChIKey: OQWPRQJMJOWSOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.40111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99101573
• LogD (pH = 7.4): 0.9568097
• Log P: 0.99321187
• 摩尔折射率: 100.4581 cm^3
• 极化性: 36.532337 Å^3
• 极化表面积: 98.45 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.81
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 2