7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 559098
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-13(2)10-15-11-18(28-24-15)21(27)25-9-8-16-17(12-25)22-19(23-20(16)26)14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,23,26)
• InChIKey: UTFPVTJBMXCFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(3-isobutylisoxazol-5-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 39.175083 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.00604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.060005
• LogD (pH = 7.4): 2.0507243
• Log P: 2.0601265
• Molar Refractivity: 106.3645 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.4