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

• ChemBase ID: 711787
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)O
• InChI: InChI=1S/C20H18N4O4/c1-28-13-4-5-17(25)15(9-13)20(27)24-8-6-14-16(11-24)22-18(23-19(14)26)12-3-2-7-21-10-12/h2-5,7,9-10,25H,6,8,11H2,1H3,(H,22,23,26)
• InChIKey: WHELTVNZWVRMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.440816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1809863
• LogD (pH = 7.4): 1.1461883
• Log P: 1.1831771
• Molar Refractivity: 102.9642 cm^3
• Polarizability: 38.141804 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -2.71
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 3