4-[7-(1H-imidazole-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 593721
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1ncc[nH]1)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H16N6O3/c19-14(25)10-1-3-11(4-2-10)15-22-13-9-24(8-5-12(13)17(26)23-15)18(27)16-20-6-7-21-16/h1-4,6-7H,5,8-9H2,(H2,19,25)(H,20,21)(H,22,23,26)
• InChIKey: VCJNXDVWZMSTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(1H-imidazole-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[7-(1H-imidazole-2-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-[7-(1H-imidazol-2-ylcarbonyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.935079
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6806015
• LogD (pH = 7.4): -0.6894404
• Log P: -0.6781987
• Molar Refractivity: 98.1874 cm^3
• Polarizability: 35.61399 Å^3
• Polar Surface Area: 133.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.24
• LOG S: -2.96
• Polar Surface Area: 137.83 Å^2
• Rotatable Bonds: 3