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

• ChemBase ID: 783151
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(O)cccc1)CC2)N(C)C
• Canonical SMILES: Oc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H18N4O3/c1-19(2)16-17-12-9-20(8-7-10(12)14(22)18-16)15(23)11-5-3-4-6-13(11)21/h3-6,21H,7-9H2,1-2H3,(H,17,18,22)
• InChIKey: PTFZTTSRKNQLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.111866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9296356
• LogD (pH = 7.4): 0.8901847
• Log P: 0.96755296
• Molar Refractivity: 86.8555 cm^3
• Polarizability: 31.760414 Å^3
• Polar Surface Area: 85.24 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: 0.3
• LOG S: -2.48
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2