2-(2,5-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 574568
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-3-4-16(2)17(11-15)12-20(26)25-6-5-18-19(13-25)22-14-23-21(18)24-7-9-27-10-8-24/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: CSHYYQFLFPNLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-[(2,5-dimethylphenyl)acetyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.667738
• LogD (pH = 7.4): 2.6843543
• Log P: 2.6845706
• Molar Refractivity: 106.9445 cm^3
• Polarizability: 39.80843 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.29
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3