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

• ChemBase ID: 854195
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)COc1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-18(13-27-15-4-2-1-3-5-15)24-11-8-16-17(12-24)22-19(23-20(16)26)14-6-9-21-10-7-14/h1-7,9-10H,8,11-13H2,(H,22,23,26)
• InChIKey: MMTCVBJUJNCWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65221536
• LogD (pH = 7.4): 0.64742476
• Log P: 0.6571429
• Molar Refractivity: 99.8117 cm^3
• Polarizability: 37.72147 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.26
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4