4,4,4-trifluoro-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

• ChemBase ID: 378905
• Molecular Formular: C15H19F3N4O2
• Molecular Mass: 344.3321696
• Monoisotopic Mass: 344.14601053
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c16-15(17,18)3-1-13(23)22-4-2-11-12(9-22)19-10-20-14(11)21-5-7-24-8-6-21/h10H,1-9H2
• InChIKey: VRCQHHKTZYWFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• Synonyms: 4-morpholin-4-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1418211
• LogD (pH = 7.4): 1.1584378
• Log P: 1.158654
• Molar Refractivity: 82.1514 cm^3
• Polarizability: 29.830269 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.19
• LOG S: -3.18
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3