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

• ChemBase ID: 674659
• Molecular Formular: C20H15N5O2
• Molecular Mass: 357.3654
• Monoisotopic Mass: 357.12257475
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H15N5O2/c21-11-14-3-1-2-4-15(14)20(27)25-10-7-16-17(12-25)23-18(24-19(16)26)13-5-8-22-9-6-13/h1-6,8-9H,7,10,12H2,(H,23,24,26)
• InChIKey: RWUWGRDPGMYJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[4-oxo-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
• Synonyms: 2-[(4-oxo-2-pyridin-4-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3942585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84521556
• LogD (pH = 7.4): 0.8135201
• Log P: 0.8505099
• Molar Refractivity: 100.2417 cm^3
• Polarizability: 36.81881 Å^3
• Polar Surface Area: 98.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.47
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 2