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

• ChemBase编号: 410664
• 分子式: C15H12N4O2
• 平均质量: 280.28138
• 单一同位素质量: 280.09602564
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C15H12N4O2/c16-7-10-3-1-2-4-11(10)15(21)19-6-5-12-13(8-19)17-9-18-14(12)20/h1-4,9H,5-6,8H2,(H,17,18,20)
• InChIKey: CXACRMFDMKYFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.765077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16509686
• LogD (pH = 7.4): 0.14909633
• Log P: 0.16530919
• 摩尔折射率: 77.2376 cm^3
• 极化性: 28.153439 Å^3
• 极化表面积: 85.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.97
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 1