7-(3-chloro-4-hydroxybenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 320244
• Molecular Formular: C20H16ClN3O3
• Molecular Mass: 381.81234
• Monoisotopic Mass: 381.08801907
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H16ClN3O3/c21-15-10-13(6-7-17(15)25)20(27)24-9-8-14-16(11-24)22-18(23-19(14)26)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,22,23,26)
• InChIKey: MLADPXYCYHIDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9439645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4973497
• LogD (pH = 7.4): 1.9238148
• Log P: 2.5125656
• Molar Refractivity: 103.4627 cm^3
• Polarizability: 38.395687 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.58
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2