2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]acetamide

• ChemBase ID: 470510
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C(=O)N)CC2
• Canonical SMILES: NC(=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C14H13N5O3/c15-11(20)14(22)19-6-4-8-10(7-19)17-12(18-13(8)21)9-3-1-2-5-16-9/h1-3,5H,4,6-7H2,(H2,15,20)(H,17,18,21)
• InChIKey: ZPIXLUDCUMQLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3221321
• LogD (pH = 7.4): -1.3403934
• Log P: -1.3212589
• Molar Refractivity: 77.0947 cm^3
• Polarizability: 28.747663 Å^3
• Polar Surface Area: 117.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.26
• LOG S: -1.62
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 2