2-phenyl-7-[3-(pyridin-3-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 855921
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-19(9-8-15-5-4-11-22-13-15)25-12-10-17-18(14-25)23-20(24-21(17)27)16-6-2-1-3-7-16/h1-7,11,13H,8-10,12,14H2,(H,23,24,27)
• InChIKey: BUHGCOWBZGEMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-7-[3-(pyridin-3-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-phenyl-7-[3-(pyridin-3-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-phenyl-7-(3-pyridin-3-ylpropanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3271136
• LogD (pH = 7.4): 1.4084235
• Log P: 1.4191477
• Molar Refractivity: 103.1725 cm^3
• Polarizability: 38.869846 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.39
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4